Three Dimensional Finite Element

Modelling of Liquid Crystal

Electro-Hydrodynamics
by
Eero Johannes Willman
A thesis submitted for the degree of Doctor of Philosophy of
University College London
Faculty of Engineering
Department of Electronic & Electrical Engineering
University College London
The United Kingdom
I, Eero Johannes Willman, conrm that the work presented in this thesis is my own.
Where information has been derived from other sources, I conrm that this has been
indicated in the thesis.
I
Contents
1 Introduction 1
1.1 Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.2 Outline of the Work . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
1.2.1 Development of a 3-D Finite Element Computer Model . . . 3
1.2.2 Modelling of Weak Anchoring in the Landau-de Gennes Theory 4
1.2.3 Modelling a Post Aligned Bistable Nematic LC Device . . . . 5
1.3 Achievements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
2 Liquid Crystals 8
2.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.2 Liquid Crystal Phases . . . . . . . . . . . . . . . . . . . . . . . . . . 10
2.3 Liquid Crystal Order . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
2.3.1 Uniaxial Order . . . . . . . . . . . . . . . . . . . . . . . . . . 11
2.3.2 Biaxial Order and the Q-Tensor . . . . . . . . . . . . . . . . . 12
2.4 Defects and Disclinations . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.5 Dielectric Properties and Flexoelectric
Polarisation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
2.6 Optical Properties of LCs . . . . . . . . . . . . . . . . . . . . . . . . 18
2.6.1 Jones Calculus . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3 Theoretical Framework 21
II
3.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.2 Mean Field Theories . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.3 Molecular Simulations . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.4 Continuum Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
3.4.1 Liquid Crystal Elasticity . . . . . . . . . . . . . . . . . . . . . 25
3.4.2 Thermotropic Energy . . . . . . . . . . . . . . . . . . . . . . . 31
3.4.3 External Interactions . . . . . . . . . . . . . . . . . . . . . . . 32
3.5 Static Equilibrium Q-Tensor Fields . . . . . . . . . . . . . . . . . . . 33
3.6 Q-Tensor Hydrodynamics . . . . . . . . . . . . . . . . . . . . . . . . 34
3.6.1 Conservation of Energy . . . . . . . . . . . . . . . . . . . . . . 35
3.6.2 Frictional Forces . . . . . . . . . . . . . . . . . . . . . . . . . 37
3.6.3 The Power . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
3.6.4 Equations of Motion . . . . . . . . . . . . . . . . . . . . . . . 39
3.6.5 Choice of the Dissipation Function . . . . . . . . . . . . . . . 40
3.6.6 Explicit Expressions for the LC-Hydrodynamics . . . . . . . . 41
3.7 Discussion and Conclusions . . . . . . . . . . . . . . . . . . . . . . . 42
4 Modelling of the Liquid CrystalSolid Surface Interface 44
4.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
4.2 Background . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
4.2.1 Classication of Dierent Anchoring Types . . . . . . . . . . . 46
4.2.2 Anchoring Mechanisms . . . . . . . . . . . . . . . . . . . . . . 47
4.2.3 Experimental Measurement of Anchoring Strengths . . . . . . 49
4.3 Review of Currently Used Weak Anchoring Expressions . . . . . . . . 51
4.3.1 Weak Anchoring in Oseen-Frank Theory . . . . . . . . . . . . 51
4.3.2 Weak Anchoring in the Landau-de Gennes
Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
III
4.4 The Anchoring Energy Density of an Anisotropic Surface in the Landau-
de Gennes Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
4.4.1 Determining Values for the Anchoring Energy Coecients . . 58
4.5 Numerical Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61
4.5.1 Comparison between the Landau-de Gennes and Oseen-Frank
Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
4.5.2 Eect of Order Variations on the Eective Anchoring Strength 63
4.6 Discussion and Conclusions . . . . . . . . . . . . . . . . . . . . . . . 66
5 Finite Elements Implementation 69
5.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
5.2 The Finite Element Method . . . . . . . . . . . . . . . . . . . . . . . 71
5.2.1 Weighted Residuals Method . . . . . . . . . . . . . . . . . . . 73
5.2.2 Variational Method . . . . . . . . . . . . . . . . . . . . . . . . 74
5.2.3 Enforcing Constraints and Boundary Conditions . . . . . . . . 76
5.2.4 Solution Process . . . . . . . . . . . . . . . . . . . . . . . . . 79
5.3 Shape Functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80
5.3.1 Analytic and Numerical Integration of Shape Functions . . . . 82
5.4 General Overview of the Program . . . . . . . . . . . . . . . . . . . . 83
5.5 Electrostatic Potential . . . . . . . . . . . . . . . . . . . . . . . . . . 84
5.6 Q-Tensor Implementation . . . . . . . . . . . . . . . . . . . . . . . . 87
5.6.1 Newtons Method . . . . . . . . . . . . . . . . . . . . . . . . . 88
5.6.2 Time Integration . . . . . . . . . . . . . . . . . . . . . . . . . 89
5.7 Implementation of the Hydrodynamics . . . . . . . . . . . . . . . . . 92
5.7.1 Enforcement of Incompressibility . . . . . . . . . . . . . . . . 93
6 Mesh Adaptation 98
6.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
IV
6.2 Mesh Adaptation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
6.2.1 Assessment of the Error . . . . . . . . . . . . . . . . . . . . . 100
6.2.2 Adapting the Spatial Discretisation . . . . . . . . . . . . . . . 101
6.3 Overview of the Mesh Adaption Algorithm . . . . . . . . . . . . . . . 104
6.4 Example Defect Movement in a Conned Nematic Liquid Crystal
Droplet . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
6.5 Hierarchical p-Renement . . . . . . . . . . . . . . . . . . . . . . . . 108
6.6 Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112
7 Validation and Examples 115
7.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
7.2 Three Elastic Constant Formulation . . . . . . . . . . . . . . . . . . . 116
7.3 Switching Dynamics of a TN-Cell, with Back ow . . . . . . . . . . . 117
7.4 Defect Dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
7.5 Defect Loops in the Zenithally Bistable Device . . . . . . . . . . . . . 121
7.6 Discussion and Conclusions . . . . . . . . . . . . . . . . . . . . . . . 126
8 Modelling of the Post Aligned Bistable Nematic Liquid Crystal
Structure 129
8.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130
8.2 Overwiew of the The PABN Device . . . . . . . . . . . . . . . . . . . 130
8.3 Modelling the PABN Device . . . . . . . . . . . . . . . . . . . . . . . 131
8.3.1 The Geometry of the Modelling Window . . . . . . . . . . . . 132
8.4 Modelling Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
8.4.1 A Topological Study of a Single Corner . . . . . . . . . . . . . 133
8.4.2 Modelling the Full Structure The Two Stable States . . . . 137
8.4.3 Modelling the Full Structure The Switching
Dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138
V
8.5 Discussion and Conclusions . . . . . . . . . . . . . . . . . . . . . . . 142
9 Summary and Future Work 145
9.1 Summary or Achievements . . . . . . . . . . . . . . . . . . . . . . . . 146
9.2 Future Work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
A Values of Material Parameters Used in this Work 149
VI
List of Figures
2.1 The molecular congurations of the isotropic, nematic and smectic A
and C phases. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
2.2 The nematic director n and the scalar order parameter S. . . . . . . 12
2.3 (a) Isotropic Q-tensor, (b) uniaxial Q-tensor, (c) biaxial Q-tensor, (d)
uniaxial Q-tensor, but with negative scalar order parameter. . . . . . 14
2.4 Director proles for defects of whole m = 1 and m =
1
2
strengths. . 16
3.1 Splay, bend and twist deformations. . . . . . . . . . . . . . . . . . . . 26
3.2 Bulk energy as a function of order parameter for various temperatures 32
4.1 Twist angle in a cell of thickness d. Dashed line, strong anchoring.
Solid line, weak anchoring. . . . . . . . . . . . . . . . . . . . . . . . . 51
4.2 Normalised anisotropic parts of the anchoring energy density for a
surface with e = [1, 0, 0], v
1
= [0, 1, 0] and v
2
= [0, 0, 1]. (a) R = 1.
(b) R = 3. (c) R = 0. (d) R = . (R = W
2
/W
1
) . . . . . . . . . . . 58
4.3 Eigenvalues of a Q-tensor that minimises the surface energy density as
a function of R, when S
e
is unity. . . . . . . . . . . . . . . . . . . . 60
4.4 (a) Scalar order parameter S and (b) biaxiality parameter P as func-
tions of the distance from the surface (in m) and the ratio R between
W
2
and W
1
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61
VII
4.5 Normalised eigenvalues of Q at the surface as a function of W
2
for
R = 1, 3 and , when a is set according to expression 4.23 (no markers)
and for the linear case a
s
= 0 and R = 1 (circles). . . . . . . . . . . 62
4.6 (a)(c) Tilt and twist angles as a function of V , with a constant R =
1
3
.
(d)(f) Tilt and twist angles as a function of R, with a constant applied
voltage V = 1.5. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
4.7 Ratio of the eective azimuthal anchoring strength coecient and W
1
as a function of R . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
5.1 Local coordinates of a tetrahedron. . . . . . . . . . . . . . . . . . . . 82
5.2 Flowchart of the program execution. . . . . . . . . . . . . . . . . . . 85
5.3 Container with 90

bend for testing the stabilised Stokes ow. . . . . 96

5.4 Flow magnitude (top row) and pressure (bottom row) solutions ob-
tained using three dierent values the stabilisation parameter =
10
4
, 10
6
and 10
9
). . . . . . . . . . . . . . . . . . . . . . . . . . . 96
6.1 Element renement by the red-green method. Bisected edges are drawn
in bold. Original nodes are labelled with capital letters whereas new
nodes resulting from edge bisection are labelled using lower case letters. 103
6.2 Example of error introduced by linear interpolation of the components
of a Q-tensor eld representing a rotation of the director eld of a
constant order. Black dots represent the original nodes and gray dots
the new added node. . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
6.3 Partial 3-Dimensional view of initial unrened mesh for LC droplet
inside a cube of xed isotropic dielectric material. Approximately a
quarter of the dielectric region (coloured white) and half of the liquid
crystal (coloured grey) are shown. . . . . . . . . . . . . . . . . . . . 108
VIII
6.4 (a), (c), (d) 2-Dimensional slices through the centre of a nematic
droplet during switching by an external electric eld. Director colour
indicates scalar order parameter and background electric potential.
(b), (d), (e) 3-Dimensional views of corresponding meshes. . . . . . . 109
6.5 (a) Second, third and fourth order hierarchical shape functions for a
one dimensional nite elements implementation. (b) Example of super-
position of rst and second order hierarchical element shape functions.
Linear element (dashed line) is p-rened by the addition of a second
order (solid line) shape function. . . . . . . . . . . . . . . . . . . . . . 110
6.6 (a)
1
2
defect in two dimensions (left) and the one dimensional director
prole through the centre (right). (b) Eigenvalues of the Q-tensor in
the one dimensional case plotted against the z dimension. . . . . . . . 112
6.7 Comparison between results obtained using hierarchical elements of
dierent order. (a) Total free energy as a function of element size. (b)
The eective number of degrees of freedom as a function of element size114
6.8 Magnitudes of higher order hierarchical degrees of freedom as a func-
tion of the z-dimension. The number of 1-D elements is 50, resulting
in an element size of 2 nm. . . . . . . . . . . . . . . . . . . . . . . . . 114
7.1 Comparison of tilt angles at z = 0.5m as a function of time using
the Oseen-Frank (dashed line) and the Landau-de Gennes (solid line)
theories. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
7.2 Switching dynamics of a twisted nematic cell, with and without ow
of the LC material. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
7.3 The two initial director congurations for the defect annihilation cases
(a) and (b), and the corresponding ow solutions (c) and (d) at time
= 20 s. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
IX
7.4 Defect positions with respect to time for the two initial congurations,
with and without ow. In both cases when ow is ignored, identical re-
sults are obtained. The solid line represents the position of the positive
defect and the dashed line the position of the negative defect. . . . . 120
7.5 The continuous (a) and discontinuous (b) states found in the two di-
mensional representation of the ZBD grating structure. . . . . . . . . 123
7.6 Three dierent surface proles for the ZBD structure, with the height
of the slip region set to 0, 0.5 and 1 times the ridge height in (a), (b)
and (c) respectively. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
7.7 Iso-surfaces of reduced order parameter showing the locations of the
defect lines. Circles are drawn to indicate the regions of the
1
2
defect
transitions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128
8.1 The geometries of the 3-D modelling windows (a) for the full device,
and (b) for the isolated corner. . . . . . . . . . . . . . . . . . . . . . . 134
8.2 Director proles for the horizontal (a) and continuous vertical (b) states
on a regular grid along the (x, y) plane through the centre of the iso-
lated corner structure at z = 0.3m. The discontinuous vertical state
is not shown, as it appears nearly identical to the continuous vertical
state from this point of view. . . . . . . . . . . . . . . . . . . . . . . 135
8.3 The director eld on a regular grid along the diagonal (x = y, z)
plane through the separated corner structure. (a) Stable continuous
vertical conguration, (b) stable discontinuous vertical conguration . 135
8.4 Defect line along a post edge during switching. (a) a magnied view of
(x, y) plane at z = 0.3 m cutting through the post. Darker background
colour indicates a reduction in the order parameter near the defect core.
(b) 3-D view of same post edge with a dark iso-surface for the order
parameter showing the extent of the line defect. . . . . . . . . . . . . 136
X
8.5 Sums of elastic, thermotropic and surface energies for the four director
congurations using the modied thermotropic coecients (black) and
for the 5CB material (white). The energies are normalised with respect
to the respective horizontal states. . . . . . . . . . . . . . . . . . . . . 137
8.6 The director eld (x, y) plane at z = 0.3m for the (a) planar and (b)
tilted states. The planar (c) and tilted (d) states in the (x = y, z) plane
running diagonally through the modelling window. In (a) and (b),
the background color corresponds to the z-component of the director,
where positive z direction is out of the page. . . . . . . . . . . . . . . 139
8.7 The tilt angles of the stable planar and tilted states along a corner of
the modelling window as a function of z. . . . . . . . . . . . . . . . . 140
8.8 Simulation results of planar to tilted to planar switching. . . . . . . . 142
8.9 The sum of the total thermotropic, elastic and surface anchoring ener-
gies during the planar-tilted-planar switching sequence. . . . . . . . . 143
XI
List of Symbols and Abbreviations

ij
the Kroenecker Delta

ijk
the Levi-Civita anti-symmetric tensor
n liquid crystal director
S scalar order parameter
S
0
equilibrium order parameter
P biaxiality parameter
Q Q-tensor representing the nematic distribution of order

i
eigenvalue of the Q-tensor, corresponding to the eigenvector i

E electric eld

D electric displacement eld

liquid crystal relative permittivity tensor

relative permittivity parallel to n

relative permittivity perpendicular to n

dielectric anisotropy, =

P exoelectric polarisation vector

e
11
exoelectric splay coecient
e
33
exoelectric bend coecient
n

refractive index parallel to n

n

refractive index perpendicular to n

n birefringence, n = n

XII
f
d
elastic distortion energy density
f
th
thermotropic energy density
f
f
electric eld induced energy density
f
s
surface energy density
K
11
splay elastic coecient in the Oseen-Frank theory
K
22
twist elastic coecient in the Oseen-Frank theory
K
33
bend elastic coecient in the Oseen-Frank theory
L
1
L
6
elastic coecients in the Q-tensor theory
T, T
c
, T

temperature, clearing temperature and nematic-isotropic

transition temperatures respectively
A = a(T T

) temperature dependent thermotropic energy coecient in the

Landau-de gennes theory
B, C thermotropic energy coecients in the Landau-de gennes theory
v ow eld
p hydrostatic pressure
D
ij
symmetric ow gradient tensor
W
ij
antisymmetric ow gradient tensor

1
,
2
,
1

6
Ericksen-Leslie viscosities

1
,
2
,
1

6
Qian-Sheng viscosities
e easy axis of anchoring
v
1
, v
2
principal axes of weak anisotropic anchoring
tilt angle
twist angle
a
s
isotropic anchoring strength coecient
W
i
anchoring strength corresponding to v
i
R anchoring anisotropy ratio R = W
2
/W
1
XIII
N
i
nite element shape function at node i
r, s, t local tetrahedral coordinates
surface normal unit vector
q
1
q
5
ve independent components of the Q-tensor
LC Liquid Crystal
ZBD Zenithally bistable Device
PABN Post Aligned Bistable Nematic
TN Twisted Nematic
FE Finite Element
XIV
Acknowledgements
I would like to thank the following people who have contributed to this Ph.D. and
made the past few years both enjoyable and unforgettable.
I am grateful to my supervisors Dr. Anbal Fern andez and Dr. Sally Day who
have provided me with guidance and have patiently helped me with all aspects related
to this work.
I would also like to thank Dr. Richard James, Dr. Mark Gardner and Dr. Jeroen
Beeckman with whom I had the pleasure of sharing the oce with. The long hours
spent in the oce never felt like a chore, and I cant imagine the outcome of this work
without their expertise and advice.
Other people who have been helpful include Mr. David Selviah, who was my
M.Phil./Ph.D. transfer thesis examiner and has been a useful resource of construc-
tive critique and many what if questions. Also, a considerable portion of this Ph.D.
deals with the modelling of bistable liquid crystal devices. Many informative conver-
sations on this topic have been held with Dr. Christopher Newton from HP Labs and
Dr. Cli Jones from ZBD Displays.
The whole Ph.D. experience would not be complete without both past and
present friends and atmates who have contributed indirectly to this work by livening
up the non-academic moments.
Last but not least, Id like to thank my parents who have always been supportive
and made this work nancially possible.
XV
Abstract
Liquid crystals (LC) are used in new applications of increasing complexity and smaller
dimensions. This includes complicated electrode patterns and devices incorporating
three dimensional geometric shapes, e.g. grating surfaces and colloidal dispersions.
In these cases, defects in the liquid crystal director eld often play an important part
in the operation of the device. Modelling of these devices not only allows for a faster
and cheaper means of optimising the design, but sometimes also provides information
that would be dicult to obtain experimentally.
As device dimensions shrink and complex geometries are introduced, one and two
dimensional approximations become increasingly inaccurate. For this reason, a three
dimensional nite element computer model for calculating the liquid crystal electro-
hydrodynamics is programmed. The program uses the Q-tensor description allowing
for variations in the liquid crystal order and is capable of accurately modelling defects
in the director eld.
The aligning eect solid surfaces has on liquid crystals, known as anchoring, is
essential to the operation of nearly all LC devices. A simplifying assumption often
made in LC modelling is that of strong anchoring (the LC orientation is xed at the
LC- solid surface interface). However, in small scale structures with high electric elds
and curved surfaces this assumption is often not accurate. A general expression that
can be used to represent various weak anchoring types in the Landau-de Gennes theory
is introduced. It is shown how experimentally measurable values can be assigned to
the coecients of the expression.
Using the Q-tensor model incorporating the weak anchoring expression, the oper-
ation of the Post Aligned Bistable Nematic (PABN) device is modelled. Two stable
states, one of higher and the other of lower director tilt angle, are identied. Then,
the switching dynamics between these two states is simulated.
XVI
Chapter 1
Introduction
1
1.1 Motivation
Nematic liquid crystals (LC) possess anisotropic properties making them useful in a
wide range of electro-optical applications. Traditionally these include for example LC
displays and beam steering devices for optical communication. However, nematic LCs
also nd new applications as solvents for micro emulsions and particle dispersions, in
e.g. bio-molecular sensors[1] or in the self-assembly of crystal structures[2].
Traditional applications can be relatively simple; some LC material sandwiched
between two glass plates with electrodes. In these cases the orientation of the liquid
crystal director varies in a continuous fashion throughout the device. However, the
drive for devices with higher resolution and faster switching implies smaller dimen-
sions and more complicated electrode shapes. In addition, applications increasingly
incorporate complex three dimensional geometries, as is the case e.g. with some
bistable devices and colloids. Frequently this results in discontinuities in the director
eld orientation, known as defects or disclinations.
Computer modelling often allows for faster and cheaper design and optimisation
of novel LC devices than manufacturing actual prototype devices. Furthermore, ad-
ditional information that may be dicult or impossible to gather experimentally can
be obtained.
In general, modelling of a device involves two steps: First, the orientation of the
liquid crystal is found. Then, based on the previously obtained director eld the cor-
responding optical performance of the device can be calculated. Dierent methods
for nding the alignment of the liquid crystal exist. It is possible to consider the
interactions between each LC molecule one by one on a molecular or even atomistic
scale. However, currently this process is computationally too expensive and time
consuming for practical device modelling due to the large number of molecules in-
volved. Instead, continuum elastic theories that describe the LC material in terms of
local averages of the molecules can be used. Two continuum theories that have been
2
extensively used are the so-called Oseen-Frank theory [3, 4, 5] and the Landau-de
Gennes theory [6]. The Oseen-Frank theory represents the local average orientation
of the LC molecules with the unit vector n, known as the director. The molecular
order is assumed constant and uniaxial, limiting the validity of the theory to rela-
tively large, defect free structures. When defects are present, the Landau-de Gennes
theory which allows for biaxiality and variations in the order parameter gives a better
description. In this theory, the liquid crystal is represented using the rank two, trace-
less, symmetric tensor order parameter, the Q-tensor. The Ericksen-Leslie [7, 8] and
Qian-Sheng [9] formalisms are extensions to the Oseen-Frank and Landau-de Gennes
theories respectively that include the eect of ow of the LC material.
1.2 Outline of the Work
The work described in this thesis concentrates on the static and dynamic three dimen-
sional computer modelling of the Q-tensor eld in small scale LC devices containing
topological defects. Three main topics can be identied:
1.2.1 Development of a 3-D Finite Element Computer Model
The nite element method has been used to discretise the equations of the Landau-de
Gennes theory [6] and its extension, the Qian-Sheng formalism [9], in three dimen-
sions. Previously, the Qian-Sheng formalism has been used in one and two dimen-
sional modelling of LCs (e.g. [10, 11, 12]), but to my knowledge, this is the rst three
dimensional nite element implementation of the theory. A Brezzi-Pitkaranta stabil-
isation scheme [13] has been used in the ow solver making it possible to use linear
elements for both the ow and pressure solutions without the commonly encountered
instability of the pressure solution [14].
A three dimensional mesh adaptation algorithm which performs local h-renement
3
in regions selected using an empirical error indicator has been implemented. This, in
conjunction with a stable non-linear Crank-Nicholson time integrator with variable
time step makes modelling of three dimensional defect dynamics feasible on a standard
PC workstation. The nite element program can be used for the modelling of both the
switching dynamics and the static equilibrium states of arbitrarily shaped domains
including multiple electrodes and non-liquid crystal regions.
1.2.2 Modelling of Weak Anchoring in the Landau-de Gennes
Theory
The operation of LC devices relies on the aligning eect of anchoring the LC to the
solid surfaces of the cells. This eect can be achieved by treating the surfaces by a
number of means. The physical/chemical processes behind the anchoring are com-
plex and not always well known. Instead, a phenomenological approach describing
the observed eect the surfaces have on the LC as an energy density is more useful
in device modelling. The assumption of a surface energy density that varies in a
W sin
2
fashion as the director at the surface deviates from the preferred easy direc-
tion by an angle has become common (known as the Rapini-Papoular assumption
[15]). However, usually the anchoring is anisotropic, the polar and azimuthal anchor-
ing strengths being unequal. For this reason, various generalisations that take into
account the dierence between the two directions have been proposed in the Oseen-
Frank theory (e.g. [16, 17, 18]). The Landau-de Gennes theory has been used in the
past to explain various aspects of the fundamental physics of the solid surface-LC
interface. However, the inclusion of anisotropic weak anchoring characterised by ex-
perimentally measurable parameters into a numerical model has so far not received
much attention within this framework.
Here, a power expansion on the Q-tensor and two mutually orthogonal unit vec-
tors is used as a surface energy density. The expression is shown to simplify in the
4
limit of uniaxial constant order parameter to a well known anisotropic anchoring ex-
pression in the Oseen-Frank theory. This makes it possible to assign experimentally
measurable values with a physical meaning to the coecients of the tensor order pa-
rameter expansion. The two expressions in the Oseen-Frank and Landau-de Gennes
are compared using numerical simulations and shown to agree well. The validity of
the assumption of constant uniaxial order used in the determination of the coe-
cients of the expansion is examined by measuring the eective polar and azimuthal
anchoring strengths by simulating the torque balance method.
1.2.3 Modelling a Post Aligned Bistable Nematic LC Device
Bistable LC devices have two distinct stable congurations to which the director eld
may relax, and in which they remain without applied holding voltages. Advantages of
bistability include lower power consumption and the possibility of passive addressing
of high resolution LC devices.
The switching dynamics and the two stable states of the Post Aligned Bistable
Nematic (PABN) LC device [19, 20] are modelled using the nite element implemen-
tation of the Landau-de Gennes theory. In the past, the Oseen-Frank theory has
been used to nd the two stable director congurations [21], but the dynamics of the
switching has not been reported.
The two stable states are found to be separated by a pair of line defects extending
along the edges of the post. These defect lines act as energy barriers separating the
two stable states. In order to switch between the two topologically distinct states,
energy must be provided by externally applied electric elds.
5
1.3 Achievements
The work described in this thesis has resulted in the following publications, confer-
ences and prizes:
Publications
R. James, E. Willman, F. A. Fern andez and S. E. Day, Finite-Element Mod-
elling of Liquid Crystal Hydrodynamics with a Variable Degree of Order, IEEE
Transactions on Electron Devices, 53, no. 7, (2006).
E. Willman, F. A. Fern andez, R. James and S. E. Day, Computer Modelling
of Weak Anisotropic Anchoring of Nematic Liquid Crystals in the Landau-de
Gennes theory, IEEE Transactions on Electron Devices, 54, pp. 2630-2637,
(2007).
E. Willman, F. A. Fern andez, R. James and S. E. Day, Switching Dynamics of
a Post Aligned Bistable Nematic Liquid Crystal Device, IEEE J. Disp. Tech.,
4, pp. 276-281 (2008).
R. James, E. Willman, F. A. Fern andez and S. E Day, Computer Modeling
of Liquid Crystal Hydrodynamics, IEEE Transactions on Magnetics, 44, pp.
814-817, (2008).
J. Beekman, F. A. Fernandez, R. James, E. Willman and K. Neyts, Finite
Element Analysis of Liquid Crystal Optical Waveguides, 12th International
Topical Meeting on Optics of Liquid Crystals, Puebla, Mexico. (2007)
S. E. Day, E. Willman, R. James and F. A. Fern andez, P-67.4: Defect Loops in
the Zenithally Bistable Device, Society for Information Display International
Symposium Digest of Technical Papers, 39, pp. 1034-1039, (2008)
6
Conferences
2D and 3D Modelling of Liquid Crystal Hydrodynamics Including Order Pa-
rameter Changes, International Workshop on Liquid Crystals for Photonics,
April 2628 2006, Ghent (Belgium), Oral Presentation.
Three Dimensional Modelling of Nematic Liquid Crystal Devices,Flexoelectricity
in Liquid Crystals, September 19 2006, Oxford, Poster Presentation.
Prizes
Winner of SHARP-SID Best Student award 2008.
7
Chapter 2
Liquid Crystals
8
2.1 Introduction
Liquid Crystal (LC) is a general term used for a type of mesophase of matter that
exists between the solid and liquid phases. LC materials consist typically of organic
molecules that are free to move about and ow like a liquid, while retaining a degree
of orientational and sometimes positional order [6, 22, 23].
Dierent LC phases can be classied according to the distribution of molecular
order. LC materials exist in dierent phases depending on the temperature or concen-
tration of a solvent. When the phase depends on the temperature, the LC material
is said to be thermotropic, and when it depends on the the concentration of a solvent
the LC is said to be lyotropic.
Lyotropic LC materials consist of amphiphilic molecules with a hydrophobic tail
and a hydrophilic head [22]. When mixed with a polar solvent (e.g. water), the
molecules tend to arrange themselves so that the tails group together, while the
hydrophilic heads are attracted to the solvent. Soaps are an example of lyotropic
liquid crystals.
Thermotropic LC materials consist usually of rigid, anisotropically shaped molecules.
The molecules are generally shaped either like rods (calamitic) or disks (discotic).
Variations in these are possible, e.g wedge shaped or bent-core mesogens have been
observed [24].
Currently, most electro optic LC devices make use of calamitic thermotropic ma-
terials in the nematic phase. For this reason, throughout the rest of this thesis,
it is understood that referring to liquid crystals means thermotropic calamitic LC
materials, unless otherwise stated.
9
Figure 2.1: The molecular congurations of the isotropic, nematic and smectic A and
C phases.
2.2 Liquid Crystal Phases
Thermotropic LC materials undergo phase transitions as the temperature is varied.
At high temperatures the LC material is in the isotropic phase, where the molecules
are randomly distributed. No long range positional or orientational order exists. As
the temperature is lowered, at some critical temperature a phase transition occurs.
Depending on the exact compound, the LC material becomes either nematic or smec-
tic.
In the nematic phase the LC molecules are free to move (no positional order), but
an average direction along which the molecules tend to orient their long axes can be
observed (long range orientational order exists). This is known as the director and
represented by the unit vector n.
In the smectic phase both positional and orientational order can be identied: The
LC molecules tend to arrange themselves in layers of identical orientation. Depending
on the orientation of the molecules within the layers, the smectic phases can further
be classied into sub categories A, B, C, . . .
Additionally, cholesteric or chiral variants of the nematic and smectic phases exist.
The chiral nematic phase exhibits a continuous twisting of the molecules perpendicu-
lar to the long axis of the molecules. In the chiral smectic phases, a nite twist angle
10
from one layer to another can be observed. The distance over which the director
undergoes a full 360

rotation is known as the chiral pitch length.

2.3 Liquid Crystal Order
Typically when below the nematic-isotropic transition temperature, nematic LC ma-
terials exist in a uniaxial conguration in the bulk. That is, a single axis of symmetry
exists. However, biaxial order, when more than one axis of symmetry exist, may
occur e.g. near conning surfaces or in the vicinity of defects.
2.3.1 Uniaxial Order
The uniaxial nematic phase can be characterised by the degree of orientational order,
S, and the macroscopic average direction of the constituent molecules, n. The scalar
order parameter S can be dened as a measure of the degree of orientational order.
In a small volume containing N molecules, with the orientations of their long axes
denoted by the unit vectors u, the scalar order parameter can be dened as the second
order Legendre polynomial:
S =
1
2

3 cos
2
1
_
=
1
2N
N

i=1
_
3 ( n u
i
)
2
1
_
, (2.1)
where is the angle between each molecule and the nematic director n (see Fig.
2.2). In the isotropic phase, where no order exists, S = 0. In the nematic phase
S is typically within the range from 0.4 to 0.7, depending on the temperature. A
negative scalar order parameter is also possible. This corresponds to the molecules
lying randomly oriented in a plane perpendicular to n.
11
Figure 2.2: The nematic director n and the scalar order parameter S.
Many experimentally measurable parameters of a LC material are related to the
value of the order parameter, and it can be determined e.g. by means of NMR
spectroscopy, Raman scattering, X-ray scattering or birefringence studies [23, 22, 6].
2.3.2 Biaxial Order and the Q-Tensor
In the case of a biaxial distribution of the LC molecules, more than one order param-
eter is needed. It is then more convenient to characterise the LC material in terms of
a tensor order parameter called the Q-tensor.
The Q-tensor is a symmetric traceless rank 2 tensor (a three by three matrix). Q
has 9 components, but only ve of them are independent. This gives three spatial
degrees of freedom and two orientational degrees of freedom. The three eigenvalues

1
,
2
and
3
of Q are a measure of the nematic order in the three orthogonal directions
dened by the corresponding eigenvectors n,

k and

l.
The Q-tensor can be written in terms of the eigenvalues and eigenvectors as:
Q =
1
( n n) +
2
(

k) +
3
(

l). (2.2)
However, since only two of the eigenvalues are independent, the denition S =
1
12
and P =
1
2
(
2

3
) can be made. Then the Q-tensor can be written in terms of the
scalar order parameter S, the biaxiality parameter P and the three eigenvectors n,

k
and

l as:
Q
ij
=
S
2
(3n
i
n
j

ij
) + P(k
i
k
j
l
i
l
j
). (2.3)
When the eigenvectors coincide with the x, y and z axes of the frame of reference,
the eigenvalues appear along the diagonal of the Q-tensor:
Q =
_
_
_
_
_
_

1
0 0
0
2
0
0 0
3
_
_
_
_
_
_
=
_
_
_
_
_
_
S 0 0
0
S
2
+ P 0
0 0
S
2
P
_
_
_
_
_
_
(2.4)
A Visual Representation of the Q-Tensor
Figure 2.3 is a visual representation of the dierent distributions of nematic order
that can be described using the Q-tensor description. The pictured cuboids or boxes
can be imagined to contain rigid rods representing LC molecules, and to be shaken
in order to simulate the eect of thermal vibrations. The relative lengths of the
sides of the boxes then aect the average orientations of the contained rods and are
proportional to the eigenvalues of the Q-tensor describing the corresponding order
distribution within the box (with an additional positive factor to avoid negative side
lengths):
a)
1
=
2
=
3
= 0. The three eigenvalues are equal (and zero due to the
tracelessness of the Q-tensor) in the disordered isotropic phase. In this case,
the sides of the box are of equal lengths so that the container does not impose
a preferred direction on the rods.
b)
2
=
3
=
1
2

1
. The dominant eigenvalue is positive while the other two
13
(a) (b)
(c) (d)
Figure 2.3: (a) Isotropic Q-tensor, (b) uniaxial Q-tensor, (c) biaxial Q-tensor, (d)
uniaxial Q-tensor, but with negative scalar order parameter.
are equal and negative, resulting in the uniaxial conguration S =
1
and
P =
2

3
= 0. The rods are most likely to be oriented in the direction along
the longest side
1
, with smaller but equal probabilities of being oriented in the
directions corresponding to
2
and
3
.
c)
1
,=
2
,=
3
. In the biaxial conguration the three eigenvalues are dierent,
so that in this case S =
1
and P =
3

2
> 0. The lengths of the sides of
the box are then related by
1
>
3
>
2
.
d)
1
< 0,
2
=
3
=
1
2

1
. The dominant eigenvalue is negative while the
two others are positive and equal, resulting in the uniaxial conguration with
S =
1
< 0 and P =
1
2
(
3

2
) = 0. The shape of the box is then in this case
a attened cube with side lengths
2
=
3
>
1
.
14
2.4 Defects and Disclinations
It has been stated in the previous sections that the nematic phase is characterised
by an average direction, the director n, along which the constituent molecules orient
themselves. The orientation of the director is not xed and may vary within a sample
of the LC material. Mostly the variation is continuous and gradual, but often locations
exist where the director orientation changes in a discontinuous fashion and is not well
dened. These can be points, lines or surfaces and are commonly known as defects.
The discontinuity associated with defect surfaces is not stable and smears into
a continuous change of director orientation. However, in the presence of electric or
magnetic elds, the continuous distortion may be compressed and contained within a
short distance known as the coherence length of the eld, resulting in two continuous
domains separated by a thin wall. The coherence length depends on the strength of
the eld and the properties of the LC material. For example, in the case of a twist
wall caused by an aligning magnetic eld H, the magnetic coherence length
M
is (see
e.g. [6] p. 120 ):

M
=
1
[H[

K
22

, (2.5)
where and K
22
are the magnetic anisotropy and twist elastic coecient respec-
tively (see sections 2.5 and 3.4).
Line and point defects can be stable, and are classied according to the strength
of the defect. The strength, m, of a defect is the number of 2 rotations the director
eld makes around the defect core. Defects of whole integer strengths are only stable
in conned geometries and tend to split into half integer defects [25]. Figure 2.4 shows
the director elds around defects of m = 1 and m =
1
2
strengths.
15
Figure 2.4: Director proles for defects of whole m = 1 and m =
1
2
strengths.
2.5 Dielectric Properties and Flexoelectric
Polarisation
The anisotropy in shape of the LC molecules aects its dielectric permittivity and
magnetic susceptibilities. The dielectric permittivity when measured parallel to the
long axis of the molecules,

, is dierent from that measured perpendicular to the

same axis,

. The dielectric anisotropy, dened as =

, may be either
positive or negative depending on the specic LC compound. The permittivity may
then be expressed as a tensor in terms of the director:

ij
=

ij
+ n
i
n
j
. (2.6)
An approximation to (2.6) written in terms of the Q-tensor is:

ij
=

ij
+
_
2
3S
0
Q
ij
+
1
3

ij
_
, (2.7)
where S
0
is the equilibrium order parameter of the LC material. The magnetic sus-
ceptibility tensor

may be dened in a similar fashion.
16
Flexoelectric Polarisation
A polarisation associated with deformations in the director eld is observed in many
LC materials consisting of wedge or bent core molecules carrying a permanent electric
dipole moment [6]. It is also present in LC materials consisting of straight molecules,
but carrying a quadrupolar moment [26].
The exoelectric polarisation vector can be written in terms of the director as:

P = e
11
( n n) e
33
(( n) n), (2.8)
where e
11
and e
33
are exoelectric polarisability coecients corresponding to splay
and bend deformations respectively. In the limit of constant uniaxial order parameter,
an expression equivalent to (2.8) can be written in terms of a Q-tensor expansion as
[27, 28]:
P
i
=
1
Q
ij,j
+
2
Q
ij
Q
jk,k
, (2.9)
where

1
=
2
9S
0
(e
11
+ 2e
33
)

2
=
4
9S
2
0
(e
11
e
33
).
If only the term linear in Q is taken into account, (2.9) reduces to the special case
of (2.8) when
3S
0
2

1
= e
11
= e
33
. Typical values for e
11
and e
33
found experimentally
[29] and by theoretical predictions [30] lie in the range 0 to 20 10
12
Cm.
When the order is not considered constant, (2.9) also describes polarisation in-
duced by spatial variations of the order parameter. This eect has been observed for
example near the interface of a LC material and a solid surface, where rapid spatial
variations in order may occur [31].
17
2.6 Optical Properties of LCs
The dielectric anisotropy of LCs discussed previously extends to the optical frequen-
cies, resulting in an anisotropic refractive index. Two indexes of refraction and their
dierences are dened, n

, n

and n = n

(Often these are referred to as the

ordinary and extraordinary indexes of refraction respectively). The subscripts have
the same meaning as described in the case for the dielectric anisotropy.
The speed of an electromagnetic wave propagating in an isotropic medium is
v = c/n, where c is the speed of light in vacuum and n is the refractive index of the
material. The electric eld of light propagating through a sample of LC material can
be decomposed into two orthogonal components. If the orientation of the director
is such that the two components of the electric eld experience dierent values of
the refractive index, the two components will propagate at dierent velocities. This
results in a change of the polarisation state of the propagating light.
Most LC display devices consist of a layer of LC material whose orientation may
be controlled by some conguration of transparent electrodes sandwiched between a
pair of polarisers. Incoming unpolarised light, typically from a back light, is polarised
by the rst polariser. The linearly polarised light then passes through the LC layer
which may change the orientation of the polarisation of the light, depending on the
orientation of the director. Finally the light is either transmitted or blocked by the
second polariser, so that the device may appear bright or dark. The electrodes are
used for creating electric elds which align the LC director in such a way that the
polarisation of the light is parallel to the last polariser for the bright and perpendicular
to it for the dark state.
Dierent approaches for calculating the optical output of an LC device exist.
The Jones [32] and Berreman [33] methods are two commonly used methods. These
methods are valid when the lateral variation in the director eld is small over distances
comparable to the wavelength of the propagating light. When lateral variations in
18
the director eld are rapid, diractive eects not taken into account by the Jones or
the Berreman approaches become signicant. In that case a grating method [34, 35]
which takes into account lateral variations in the refractive index is more accurate.
2.6.1 Jones Calculus
Jones calculus (or Jones method) [32] is probably the simplest method used in cal-
culating LC optics. Only changes in the light polarisation are considered, but not
reections or diractive eects.
The linearly polarised light (propagating in the z-direction) is described by a Jones
vector J = [E
x
, E
y
]
T
, which represents the polarisation state of the wavefront. The
medium through which the light propagates, is considered to consist of k layers. Each
layer is described by a 2 2 Jones matrix, M. The combined eect of the layers on
the polarisation state of the propagating wavefront is then described by a series of
multiplications:
J
k
= M
k
M
k1
. . . M
1
J
0
, (2.10)
where J
0
and J
k
are the incoming and outgoing Jones vectors.
Each Jones matrix may represent either an optical element (e.g. a polariser or a
retarder) or a slice of the LC material. In general, M may be written as:
M = S()NS(), (2.11)
where S() is a rotation matrix, with dened in the (x, y) plane:
S =
_
_
_
cos() sin()
sin() cos()
_
_
_
, (2.12)
19
and N describes the retardation independent of its orientation:
N =
_
_
_
exp(i
x
) 0
0 exp(i
y
)
_
_
_
. (2.13)

y
= is the relative phase dierence introduced to the polarisation of the
electromagnetic eld propagating in the z-direction as it passes through the medium.
In the case of a slice of LC material with director tilt and twist angles and
respectively, the two phase angles are calculated from the refractive indexes in the x
and y directions and the thickness d of the layer as:

x
= n
x
2

d,

y
= n

d, (2.14)
where is the wavelength of the propagating light. The refractive index in the x-
direction depends on , and is obtained using [36]:
1
n
2
x
=
sin
2
()
n
2

+
cos
2
()
n
2

(2.15)
20
Chapter 3
Theoretical Framework
21
3.1 Introduction
Liquid crystal device modelling is typically a two step process: First, the LC director
eld orientation within the device is estimated. Then, the corresponding optical
performance can be calculated. In this chapter, a theoretical background for the
method used throughout the rest of this thesis for calculating LC director elds is
introduced.
For completeness, this chapter starts with a brief review of some well known
theories that can be used to describe LC physics, but are in general not suitable for
practical device modelling. In section 3.2, statistical mean eld theories explaining
LC phase changes are introduced. Then, in section 3.3 methods and applications of
molecular simulations are outlined.
A good estimate of the orientation of the LC director eld over length scales
comparable to LC device dimensions can be obtained using arguments based on con-
tinuum elasticity. This is the approach taken here, and the majority of this chapter,
starting from section 3.4, is devoted to explaining the underlying theory.
3.2 Mean Field Theories
Mean eld theories attempt to explain what happens to a large number of molecules
by making the assumption that on average all the molecular interactions are equal.
This means that the macroscopic properties of many molecules can be deduced from
the microscopic properties of only a few. Two such theories are the Onsager hard-rod
theory [37] and the Maier-Saupe theory [38, 39, 40]. Both of these theories describe
the nematic-isotropic phase transition.
In the Onsager theory, the constituent molecules are considered to be hard rods,
whose lengths are much greater than their widths. The basic assumption is that of a
balance of positional and orientational entropy of the rods that cannot interpenetrate
22
each other. An interaction potential for a pair of rods is written in terms of the
relative positions and orientations of them and the concentration of rods. The solution
of the Onsager theory is independent of the temperature and predicts a rst order
isotropic to nematic phase transition occurring when the concentration of molecules
is suciently high, it is an early proof that shape anisotropy alone is sucient to
induce nematic order.
In the Maier-Saupe theory, an intermolecular attractive contribution due to van
der Waals force is additionally taken into account. Furthermore, the probability of
nding a molecule being oriented at a given angle from the director can be written
as a function involving the temperature of the system, making it possible to predict
a rst order thermotropic nematic to isotropic transition.
3.3 Molecular Simulations
In contrast to mean eld theories, molecular theories consider a large number of
individual molecules or particles (usually some simplied representation is used).
Reviews of the method and its many variations can be found e.g. in [41, 42, 43].
Due to the involved computational cost the number of simulated particles is neces-
sarily limited to far less than what is required in full-scale device modelling. However,
molecular simulations have been used to explain links between molecular and observed
bulk macroscopic properties of LC materials. For example, the values of elastic con-
stants, viscous parameters and exoelectric coecients can be estimated in this way
[44, 45, 46, 30].
The core of a molecular simulation is an interaction potential which represents
the pairwise potential energies between each of the the constituent molecules. Dif-
ferent assumption on the form of the interaction potential have been made in the
past. For example, both hard and soft particle interaction potentials are possible.
23
Hard ellipsoids have rst been considered in [47, 48], whereas dierent variants of
the soft particle Gay-Berne model [49], which includes both attractive and repulsive
forces, have been popular. Additionally, all atomistic interactions are possible but
computationally more demanding [30, 50].
Typically a simulation is started from some initial molecular conguration and
allowed to evolve to an equilibrium state, after which the sought properties of the
system are measured. Two common methods for evolving to equilibrium are the
molecular dynamics and Monte Carlo methods.
In the molecular dynamics method, the forces acting on each molecule are derived
from the interaction potentials. Using this, the accelerations and velocities of each
molecule can be calculated, and subsequently the locations are updated. This process
is repeated in an iterative fashion, giving the dynamic behaviour of the molecular
ensemble.
In the Monte Carlo method, the positions and orientations of the molecules are
typically updated in a random/pseudo random fashion. However, a decision based
on some rule must be made whether an update is accepted or not. For example, only
moves which do not result in an increase in the interaction potential energy could be
accepted. Due to the nature of the Monte Carlo method, dynamic properties of the
LC material, e.g. values of the viscous coecients, cannot usually be obtained.
3.4 Continuum Theory
A phenomenological continuum theory description can be used in modelling the be-
haviour of the LC material on suciently large length and time scales to be useful in
device modelling. Instead of considering each of the molecules, the director n or the
Q-tensor is used to describe the LC orientation.
In this approach, the basic assumption is that a free energy density, f, for the
24
sample of LC material can be written as a function of the director or the Q-tensor.
The LC material then prefers to exist in a state (director orientation, order parameter
distribution) that minimises the total energy within that region. The energy density
consist of a number of terms, each accounting for some physical property of the
material and its interaction with external eects. The total free energy within a
sample with boundaries is given by:
T =
_

f
d
+ f
th
f
f
d +
_

f
s
d, (3.1)
where f
d
is the elastic distortion energy density, f
th
is the thermotropic (or Landau)
energy density, f
f
is an external eld induced energy density and f
s
is a surface energy
density appearing at interfaces between the LC material and its surroundings. Each
of these terms will be described in more detail in the following sections.
3.4.1 Liquid Crystal Elasticity
A distortion energy density, f
d
is written as a function of the director and its spa-
tial derivatives. For nematics, this term is minimised when the director eld is in
an undistorted conguration and for chiral LCs the minimum occurs when a twist
deformation with a pitch length p is present.
The distortion energy density introduced by Oseen [3], Frank [4] and Zocher [5]
identies three possible distortion types of the bulk nematic director eld. These are
the so-called splay, twist and bend distortions, depicted in gure (3.1).
From Figs. (3.1) a, b and c, showing the vector presentation of the possible
distortions in a director eld with n = [0, 0, 1], it is easy to verify that the vector
expressions satisfying the distortions are given by:
25
Splay = n
x,x
+ n
y,y
= n,
Twist = n
x,y
n
y,x
= n n,
Bend = n
x,z
+ n
y,z
= n n,
(3.2)
where a comma in the subscript indicates dierentiation with respect to the direction
following it. The bulk distortion energy density can then be written as the weighted
sum of the terms in (3.2) squared:
f
d
=
1
2
K
11
( n)
2
+
1
2
K
22
( n n)
2
+
1
2
K
33
( n n)
2
, (3.3)
where K
11
, K
22
and K
33
are elastic constants assigned to the three distortion types.
(a) (b) (c)
(d) (e) (f)
Figure 3.1: Splay, bend and twist deformations.
A more rigorous way of obtaining the general distortion energy of a nematic LC
material is to write the elastic energy density as a power expansion in all the possible
26
gradients n
i,j
of the director eld and identifying the terms that satisfy the require-
ments that the energy is frame invariant, [ n[ = 1 and n = n. Following [51], this
process is outlined next.
In the case when n = [0, 0, 1], all spatial derivatives of n
z
must vanish in order to
satisfy [ n[ = 1, i.e. n
z,j
= 0. The energy density, taking into account up to second
order terms in n
i,j
, can be written as:
f
d
= k
i
a
i
+
1
2
K
ij
a
i
a
j
, (3.4)
where a
i
contains the nonzero components of n
i,j
, written as the vector
a = [n
x,x
, n
x,y
, n
x,z
, n
y,x
, n
y,y
, n
y,z
], k and K contain the elastic coecients of the
expression. Since k is a vector of length 6 and K a symmetric matrix of size 6 by
6, the expression contains 21 possible elastic coecients. However, due to the frame
invariance requirement some of these reduce to zero. The non-zero coecients can be
identied by taking into account the uniaxial symmetry of the director eld:
k
i
a
i
+ K
ij
1
2
a
i
a
j
= k
i
a

i
+
1
2
K
ij
a

i
a

j
. (3.5)
In (3.5), the frame invariance is enforced by requiring that the energy of the system
is equal in two dierent frames of reference; a

is dened in the same way as a, but

in a dierent frame, and can be obtained by a simple rotation of the x and y axes
around the symmetry axis z:
n

i,j
= Rn
i,j
R
T
, (3.6)
27
where
R =
_
_
_
_
_
_
0 1 0
1 0 0
0 0 1
_
_
_
_
_
_
, (3.7)
is the rotation matrix corresponding to a

2
rotation around the z-axis, giving
a

= [n
y,y
, n
y,x
, n
y,z
, n
x,y
, n
x,x
, n
x,z
]. Substituting a

back into (3.5) and collecting

terms in the gradients of n gives k = [k
1
, k
2
, 0, k
2
, k
1
, 0] for the linear term, and:
K
11
= K
55
, K
22
= K
44
, K
33
= K
66
, K
12
= K
45
, K
14
= K
25
, (3.8)
K
13
= K
16
= K
23
= K
26
= K
34
= K
35
= K
36
= K
46
= K
56
= 0, (3.9)
for the terms containing higher order terms of n
i,j
. After another rotation around the
z-axis, by e.g.

4
given by
R =
_
_
_
_
_
_
1

2
1

2
0

2
1

2
0
0 0 1
_
_
_
_
_
_
, (3.10)
and rearrangement of terms gives the nal terms K
14
= K
12
and K
15
= K
11
K
22

K
24
, reducing the total K-matrix to:
28
K =
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
K
11
K
12
0 K
12
(K
11
K
22
K
24
) 0
K
12
K
22
0 K
24
K
12
0
0 0 K
33
0 0 0
K
12
K
24
0 K
22
K
12
0
(K
11
K
22
K
24
) K
12
0 K
12
K
11
0
0 0 0 0 0 K
33
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
. (3.11)
With the k and K elastic coecients identied, equation (3.4) can be expanded
and using (3.2) written in vector notation as:
f
d
=
1
2
K
11
( n s
0
)
2
+
1
2
K
22
( n n + t
0
)
2
+
1
2
K
33
( n n)
2
K
12
( n)( n n)
+
1
2
(K
22
+ K
24
) ( n n + n n) , (3.12)
where the terms linear in gradients of the director have been included by making
the substitutions s
0
= k
1
/K
11
and t
0
= k
2
/K
22
. Finally, taking into account the
head-tail symmetry n = n, resulting in k
1
= 0, K
12
= 0, the nematic distortion
energy density is written as:
f
d
=
1
2
K
11
( n)
2
+
1
2
K
22
( n n +
2
p
0
)
2
+
1
2
K
33
( n n)
2
+
1
2
(K
22
+ K
24
) ( n n + n n), (3.13)
where K
11
, K
22
and K
33
are Frank elastic constants corresponding to the splay, twist
and bend LC deformations and p
0
is a chiral pitch length, which is zero for ordinary
nematics and non-zero for cholesterics. The last term appears as a surface integral
due to the Gauss divergence theorem, but is often ignored in calculations due to
enforced boundary conditions.
29
Typically values for the elastic constants lie in the range 5-15 pN and usually the
relation K
33
> K
11
K
22
holds (see e.g. [6] p. 103-105). It is common to make a
single elastic coecient assumption K = K
11
= K
22
= K
33
to simplify calculations.
In this case, after some manipulations of (3.13) (see e.g. p. 23 in [51] for details), the
elastic energy density reduces to:
f
d

1
2
K[ n[
2
=
1
2
Kn
i,j
n
i,j
. (3.14)
The elastic energy density can also be expressed in terms of the Q-tensor and its
spatial derivatives as:
f
d
=
1
2
L
1
Q
ij,k
Q
ij,k
+
1
2
L
2
Q
ij,j
Q
ik,k
+
1
2
L
3
Q
ik,j
Q
ij,k
+
1
2
L
4

lik
Q
lj
Q
ij,k
+
1
2
L
6
Q
lk
Q
ij,l
Q
ij,k
, (3.15)
where L
i
are elastic coecients. The relation between the elastic coecients in equa-
tions (3.13) and (3.15) can be found by replacing the Q-tensor in (3.15) by its uniax-
ial denition
S
0
2
(3n
i
n
j

ij
) and comparing the expressions. This has been done in
[52, 53], resulting in:
L
1
=
1
27S
2
0
(K
33
K
11
+ 3K
22
)
L
2
=
2
9S
2
0
(K
11
K
22
K
24
)
L
3
=
2
9S
2
0
K
24
(3.16)
L
4
=
8
p
0
9S
2
0
K
22
L
6
=
2
27S
3
0
(K
33
K
11
)
30
The single elastic coecients simplication in terms of Q is
f
d

1
2
L
1
Q
ij,k
Q
ij,k
.
3.4.2 Thermotropic Energy
A thermotropic energy density, f
th
, is used to describe the LC order variations. The
bulk, or thermotropic, energy density f
th
is a power expansion on the tensor order
parameter:
f
b
=
1
2
A(T)Tr(Q
2
) +
1
3
B(T)Tr(Q
3
) +
1
4
C(T)Tr(Q
2
)
2
+ O(Q
5
), (3.17)
where A, B and C are temperature dependent material parameters. Expression (3.17)
describes the rst order nematic-isotropic phase transition with respect to tempera-
ture T. In practice, B and C are assumed independent of temperature and only the
lowest order material parameter A is taken as A(T) = a(T T

) [6]. The values of

a, B and C can be determined e.g. by tting expression (3.17) with experimentally
obtained data of order parameter variation with respect to temperature [22] (p. 250).
Substituting Q in terms of the scalar order parameter S and the biaxiality param-
eter P as dened in (2.3) into (3.17) gives:
f
th
=
3
4
AS
2
+
1
4
BS
3
+
9
16
CS
4
+ (A BS +
3
2
CS
2
)P
2
+ CP
4
. (3.18)
The value of S that minimises (3.18) at any given temperature is known as the
equilibrium order parameter S
0
, and is given by S
0
= B+

B
2
24AC/(6C). The
bulk energy, as written here, always favours uniaxiality, i.e. P
0
= 0. Higher order
terms would be needed in order to describe a nematic LC with bulk biaxiality P
0
,= 0
[54] or [6] p. 82-84. Such materials have recently been observed experimentally in
[24].
31
0.4 0.2 0 0.2 0.4 0.6 0.8
0
S
f
b
T>T
c
T=T
c
T=T
*
T<T
*
Figure 3.2: Bulk energy as a function of order parameter for various temperatures
The variation of the bulk energy density with respect to the uniaxial order pa-
rameter is plotted in gure (3.2) for various temperatures. Two critical temperatures
can be identied, the clearing temperature T
c
and the nematic-isotropic transition
temperature T

. When the temperature is above T

c
, the isotropic state (S = 0) is en-
ergetically the most favourable. At T = T
c
, both the nematic and the isotropic states
are possible. When T = T

, the isotropic state becomes unstable, and at T < T

,
only the nematic state is stable.
3.4.3 External Interactions
Additional eects, such as the aligning eect of external electric elds or solid surfaces
can be included by introducing energy density terms accounting for them.
For example, the eect of an external electric eld can be expressed by writing
the electric eld energy, f
f
in the usual way for a dielectric material:
f
f
=
1
2

D

E =
1
2

E

E +

P

E, (3.19)
where

E is the electric eld and

D is the dielectric displacement and

P is a polarisation
32
vector as dened in (2.8) and (2.9). The permittivity tensor

can be dened in terms
of the director or the Q-tensor as in (2.6) and (2.7) respectively. A similar expression
can be written for magnetic elds, where the magnetic susceptibility tensor

replaces
the dielectric tensor

.
In addition to interactions between external electric or magnetic elds, solid sur-
faces in contact with the LC material have an aligning eect on the director eld.
This eect, known as anchoring, can be either strong or weak. In the case of strong
anchoring the surface energy density, f
s
, is assumed innite and the director or Q-
tensor is xed at the surface. When the anchoring is weak, the surface energy density
is some nite function involving the director or the Q-tensor. The eect of solid sur-
faces on the LC can be complex and the surface energy density is described in more
detail in chapter 4.
3.5 Static Equilibrium Q-Tensor Fields
In the continuum elastic theory explained in section 3.4, a free energy density f is
written in terms of the Q-tensor and its spatial derivatives f = f(Q
ij
, Q
ij,k
). LC
congurations resulting in minima in the total energy for the complete region of
interest are stable. These are the states to which the LC director eld and order
parameter distribution relaxes to in the limit of time (here, tens of milliseconds
is enough in most cases of interest).
The process of nding these states is a task of variational calculus, see e.g. [55, 31].
Stable LC congurations correspond to nulls of the rst variation of the total energy
with respect to the Q-tensor:
T =
_

_
f
Q
ij
Q
ij
+
f
Q
ij,k

k
Q
ij
_
d = 0. (3.20)
33
Integrating the second term by parts:
T =
_

(
f
Q
ij

k
f
Q
ij,k
)Q
ij
d +
_

k
f
Q
ij,k
Q
ij
d = 0, (3.21)
where is a unit vector normal to the bounding surface . Since Q
ij
is an arbitrary
variation, in order for (3.21) to be true, the following must be satised:
f
Q
ij

k
f
Q
ij,k
= 0 in . (3.22)
f
Q
ij,k

k
= 0 on . (3.23)
These are the Euler-Lagrange equations for the problem. Analytic solutions that
satisfy the Euler-Lagrange equations are usually only possible in simplied cases,
whereas in most cases numerical methods must be used.
3.6 Q-Tensor Hydrodynamics
In the previous sections, only the orientation and order distribution of the LC material
has been considered. However, since LCs are uids, they ow and this needs to
be taken into account for a more comprehensive description of the material. It is
known that director re-orientation induces ow and similarly ow causes director re-
orientation. An example of this is the observed optical bounce [56] due to backow
in a twisted nematic cell after a holding voltage is removed.
Probably the most successful theory describing the liquid crystal hydrodynamics is
that by Ericksen and Leslie [7, 8]. This theory, commonly known as the Ericksen-Leslie
(EL) theory describes the viscous behaviour of liquid crystals with six phenomeno-
logical coecients (known as Leslie viscosities)
1

6
, but taking into account the
Parodi relation
2
+
3
=
6

5
, only ve of these are independent [57]. In gen-
eral, the Leslie coecients are not directly experimentally measurable, but can be
34
obtained from the four shear viscosities
1
,
2
,
3
and
12
and rotational viscosity
1
[58, 59]. Alternatively these can be estimated by means of molecular simulations or
by interpolating from known viscous coecients for other materials using knowledge
of other material properties [60, 61].
The EL theory uses the vector description for the LC orientation, and does not
take into account order parameter variations making it unsuitable for describing cases
where topological defects are present. Other dynamic descriptions that do take into
account variations in the LC order have been proposed in the past in e.g. the Beris-
Edwards [62] and the Qian-Sheng formulations [9]. Both of these approaches yield
qualitatively similar results [12, 63], but the Qian-Sheng equations reduce in the limit
of constant uniaxial order to the EL theory allowing for direct mapping of viscous
coecients between the two theories. Because of this, the Qian-Sheng equations are
chosen for this work.
The hydrodynamic equations of LC materials can be derived by starting from the
conservation of linear and angular momentum as is done with the EL theory and the
original derivation of the Qian-Sheng formalism. However, more recently in [64, 65]
it is argued that these assumptions are not strictly valid when the LC is described
using the Q-tensor with variable order. Instead, a more general approach starting
from principles of conservation of energy (but reducing to the same nal equations)
is proposed. Following the approach presented in [64, 65], the theoretical background
of the Qian-Sheng equations is outlined in the following sections 3.6.13.6.6 .
3.6.1 Conservation of Energy
The basic idea is to balance the rate of change of energy against frictional losses in
the form of a Rayleigh dissipation function [66]:

+ 1 = 0, (3.24)
35
where

is the time rate of change of energy (power) and 1 is the dissipation
accounting for frictional losses. In (3.24), variations with respect to the rate of change
of the Q-tensor,

Q, and the ow eld, v, are taken ensuring minimum restrained
dissipation. The total power of the system is the sum of the rate of change of the
kinetic, T , and potential, T, energy of the system:

=

T +

T, (3.25)
The equations of motion need to be frame invariant. This can be achieved by
writing the dissipation in terms of the tensors Q, D and N. D and N are the
symmetric velocity gradient tensor and the co-rotational time derivative respectively,
and are related to the total ow gradient tensor v
i,j
as follows:
v
i,j
= D
ij
+ W
ij
, (3.26)
where D
ij
=
1
2
(v
i,j
+v
j,i
) is the symmetric and W
ij
=
1
2
(v
i,j
v
j,i
) is the anti-symmetric
(also known as the vorticity tensor) part of ow gradient tensor. N is a measure of
the rotational rate of change of the Q-tensor with respect to the background ow
eld:
N
ij
=

Q
ij
+ Q
ik
W
kj
W
ik
Q
kj
, (3.27)
where

Q is the total or material time derivative measuring the rate of change of Q in
the ow eld v, and is dened in the usual manner as:

Q
ij
=

t
Q
ij
+ v
k
Q
ij,k
. (3.28)
36
3.6.2 Frictional Forces
The dissipation function R represents the eect of friction and can in the most general
form be written as a power expansion of the tensors Q, D and N. Then, the total
dissipation within a region is given by:
1 =
_

R(Q, N, D) d. (3.29)
The variation of the dissipation with respect to

Q and v then takes the form:
1 =
_

_
R

Q
ij

Q
ij
+
R
v
i,j

j
v
i
_
d. (3.30)
Integrating the second term by parts gives:
1 =
_

_
R

Q
ij

Q
ij

j
(
R
v
i,j
)v
i
_
d
+
_

R
v
i,j

j
v
i
d. (3.31)
The derivatives in the volume integral are then evaluated using the chain rule of
dierentiation:
R

Q
ij
=
R
N
ij
, (3.32)
and
R
v
i,j
=
R
N
kl
N
kl
W
ab
W
ab
v
i,j
+
R
D
kl
D
kl
v
i,j
. (3.33)
Taking into account symmetries of the involved tensors, equation (3.31) simplies to:
1 =
_

_
R
N
ij

Q
ij
+
j
_
Q
ik
R
N
kj

R
N
ik
Q
kj
_
v
i
_
d. (3.34)
37
The surface integral in (3.31) reduce to zero, since v = 0 along when boundary
conditions for v are enforced.
3.6.3 The Power
The total power of a sample of LC material equals the sum of the rate of change of
the kinetic and potential energies:

=

T +

T, (3.35)
where the kinetic energy is T =
_

1
2
v
i
v
i
d and the potential energy T is the free
energy of the LC material as dened in equation (3.1). In T , is the the density of
the LC material.
The rate of change of the kinetic energy, after introducing the hydrostatic pressure
p as a Lagrange multiplier to enforce incompressibility, v
i,i
= 0, of the LC material
and integrating by parts is:

T =
_

( v
i
v
i
+
j
(p
ij
)v
i
) d
_

v
i
p
ij

j
d. (3.36)
The time rate of change of potential energy is given by:

T =
_

_
f
Q
ij

Q
ij
+
f
Q
ij,k
dQ
ij,k
dt
_
d. (3.37)
Using the identity
d
dt
Q
ij,k
=

Q
ij,k
Q
ij,l
v
l,k
, and integrating by parts in (3.37) gives:

T =
_

__
f
Q
ij

k
f
Q
ij,k
_

Q
ij
+
k
_
Q
ij,l
f
Q
ij,k
_
v
l
_
d
+
_

_

k
f
Q
ij,k

Q
ij,k

k
f
Q
ij,k
Q
ij,l
v
l
_
d. (3.38)
38
The rst variation of the bulk power is then given by:

=
_

_
_
v
i
+
j
_
p
ij
+ Q
lk,i
f
Q
lk,j
__
v
i
+
_
f
Q
ij

k
f
dQ
ij,k
_

Q
ij
_
d (3.39)
3.6.4 Equations of Motion
After the variations of the dissipation and rate of change of energy have been deter-
mined in equations (3.34) and (3.39) respectively, these can be substituted into the
balance equation (3.24). The terms corresponding to

Q and v can be separated,
giving the equations governing the time evolution of the Q-tensor:
R
N
ij
=
F
Q
ij
+
k
F
Q
ij,k
, (3.40)
and for the ow velocity eld:
v
i
=
j

ji
, (3.41)
where is a generalised stress tensor:

ji
= p
ji

F
Q
kl,j
Q
kl,i
+
R
D
ji
+ Q
jk
R
N
ki

R
N
jk
Q
ki
. (3.42)
Equation (3.41) is a generalisation of the Navier-Stokes equation governing the
conservation of momentum. In (3.42), the second term containing gradients in the
Q-tensor can be identied as the distortion stress tensor
d
:

d
ji
=
F
Q
kl,j
Q
kl,i
. (3.43)
39
The nal three terms in (3.42) correspond to the viscous stress tensor
v
:

v
ji
=
R
D
ji
+ Q
jk
R
N
ki

R
N
jk
Q
ki
. (3.44)
The total stress tensor can then be written as:

ji
= p
ji
+
d
ji
+
v
ji
, (3.45)
3.6.5 Choice of the Dissipation Function
So far, the exact form of the dissipation function R has been undened. All possible
contributions to R, can be found by writing it as a power expansion in D, N and Q.
Not all terms are necessary, and depending on the included terms dierent formula-
tions (corresponding to special cases) of the LC-hydrodynamics can be obtained, as
shown in [65].
It is assumed that the dissipation is quadratic in the velocity v, resulting in
linear frictional forces. This limits R to consist of terms that are at most quadratic
in D and N. Furthermore, limiting all terms to be at most quadratic in Q would
result in a dissipaton containing 15 terms, each term containing a corresponding
viscous coecient. However, the Ericksen-Leslie equations, the most common way of
characterising LC ow, contain only ve independent viscous coecients. It is then
sucient, to express R as the expansion:
R =
1
N
ij
N
ij
+
2
D
ij
N
ij
+
3
D
ij
D
ij
+
4
D
ij
D
ik
Q
kj
+
5
D
ij
Q
ij
D
kl
Q
kl
, (3.46)
where
1
to
5
are scalar coecients related to the EL-viscosities.
Additional terms may be included in (3.46), but the contribution of these would
only appear as adjustments of the values of the nal viscous coecients [65]. The
40
relation between the EL-viscosities and the coecients can be determined by replac-
ing Q by its uniaxial denition Q
ij
=
1
2
S
0
(3n
i
n
j

ij
) and comparing the resulting
terms with the dissipation function in the EL theory [65].
3.6.6 Explicit Expressions for the LC-Hydrodynamics
After performing the steps outlined above and rearranging terms in the viscous ten-
sor, the equations for the hydrodynamics can be written explicitly. The Qian-Sheng
formalism governing the Q-tensor evolution is given by:

1
N
ij
=
1
2

2
D
ij

f
Q
ij
+
k
f
(Q
ij,k
)
, (3.47)
and the ow of the LC material is governed by:
v
i
=
j

ji
, (3.48)
where is as dened in (3.45), with the viscous stress tensor written as:

v
ij
=
1
Q
ij
Q
kl
D
kl
+
4
D
ij
+
5
Q
ik
D
kj
+
6
Q
jk
D
ki
+
1
2

2
N
ij

1
Q
ik
N
kj
+
1
Q
jk
N
ki
. (3.49)
Additionally the incompressibility of the LC material should satisfy:
v
i,i
= 0. (3.50)
In expressions (3.47) and (3.49),
1
,
4
,
5
,
6
,
1
and
2
are viscous coecients
consisting of linear combinations of
1

5
. The values of the coecients and are
41
related to the six viscous coecients
1
to
6
in the EL theory by [9]:

1
=
2
9S
2
0
(
3

2
)

2
=
2
3S
0
(
6

5
)

1
=
4
9S
2
0

1
(3.51)

4
=
1
2
S
0
(
5
+
6
) +
4

5
=
2
3S
0

6
=
2
3S
0

6
In cases when the eect of ow is not considered, (3.48) can be ignored and the
Q-tensor evolution (3.47) simplies to:

t
Q
ij
=
f
Q
ij
+
k
f
Q
ij,k
(3.52)
3.7 Discussion and Conclusions
The theoretical background for the equations used in this work for describing the
physics and modelling the operation of LC devices has been presented.
A Landau-de Gennes free energy density taking into account elastic deformations
and allowing for order parameter variations and biaxiality induced by externally ap-
plied electric elds and/or aligning solid surfaces is used. The elastic energy contri-
bution reduces in the limit of constant uniaxial order to the well known Oseen-Frank
elastic description of nematics with three independent elastic coecients, allowing
for realistic treatment of the LC elasticity. Similarly, the thermotropic energy con-
tribution, the essence of the Landau-de Gennes approach, allows for localised order
variations making a continuum description of defects possible.
In regions of the LC material where order variations are allowed but are not
42
signicant, the obtained results agree well with the Oseen-Frank theory as shown in
section 7.2.
The Landau-de Gennes theory is known to agree well with experimental observa-
tions of the nematic-isotropic phase transition. However, some criticism to its validity
at temperatures far away from the transition temperature has been presented e.g. in
[67] where the threshold electric eld strength required for a topological transition
in a -cell is over-estimated by about a factor of two in the theoretical predictions
as compared to experimental results. As a possible remedy for the discrepancy it
is suggested that additional order parameters might be needed to describe more ac-
curately the biaxial phase occurring at the centre of the cell during the switching.
However, this is not possible with the current Q-tensor denition due to the number
of independent degrees of freedom represented by it (ve). Due to this limitation, the
theory should not always be relied on producing quantitatively exact predictions of
order variations and defects, especially at low temperatures. Nevertheless, the results
obtained are useful e.g. in predicting general trends and as a qualitative description
of defect structures and dynamics in many LC devices.
The theory described in this chapter could be further extended by taking into
account nite ion concentrations that may be present in some LC mixtures. This
could be accomplished by introducing positive and negative charge densities whose
distributions are governed by the drift-diusion equations, coupled with the Poisson
equation for the electric potential.
43
Chapter 4
Modelling of the Liquid
CrystalSolid Surface Interface
44
4.1 Introduction
Solid surfaces in contact with a LC break the symmetry of the nematic phase, resulting
in a non-arbitrary orientation of the director eld. This eect of interfaces imposing
an orientation on the director is commonly known as anchoring.
The operation of virtually all LC devices relies in some way on anchoring. In
traditional display devices the solid surfaces are typically the glass plates between
which the LC material is sandwiched. Other possible solid surface-LC interfaces
include for example spacers used to keep the cell thickness constant throughout the
device or colloidal particles immersed in the LC material for various applications, e.g.
[1, 2].
The simplest way of including the eect of anchoring into a continuum model
is by xing the director or the Q-tensor at the interface. This is known as strong
anchoring. Alternatively, the aligning eect can be included by introducing a surface
anchoring energy density which is minimised when the director n is parallel to the
anchoring direction e (also known as the easy direction). In this case, known as weak
anchoring, n or Q may vary at the surface with an associated change in energy.
Sometimes weak anchoring gives a more realistic description of the aligning eect
than strong anchoring and is an important feature to be included in an LC device
model. This is especially true in the case of very small structures where torques on
the director due to high electric elds or elastic forces may become comparable to
even the high (but in reality nite) anchoring energies.
In the Oseen-Frank theory, it has become standard practise to include the eect
of weak anchoring by making the well known Rapini-Papoular (RP) assumption [15]
or some generalisation of it (see section 4.3.1). In the Landau-de Gennes theory,
however, although the fundamental physics of the surface interface has been examined,
the anchoring phenomenon has received less attention from the LC device modelling
point of view.
45
The purpose of this chapter is to study the modelling of weak anchoring in LC de-
vices using the Landau-de Gennes theory. First, in section 4.2 various anchoring types
are introduced, physical reasons for the aligning eect of various solid surfaces are
given and methods for measuring the anchoring strength are presented. In sections
4.3.1 and 4.3.2, surface energy densities in the Oseen-Frank and Landau-de Gennes
theories respectively are reviewed. Then, starting from section 4.4 new work is pre-
sented. A general power expansion on the Q-tensor and two unit vectors describing
the local geometry of the surface in contact with the LC material is proposed to rep-
resent the surface energy density. It is shown that in the limit of constant uniaxial
order, the proposed expression reduces to a well known anisotropic generalisation of
the RP expression by Zhao, Wu and Iwamoto [17, 18], developed in the Oseen-Frank
framework. In this limit, experimentally measurable values with a physical meaning
in the Oseen-Frank theory can be scaled and assigned to the scalar coecients of
the Q-tensor expansion. The validity of this assumption is examined by comparing
results of numerical experiments using both theories.
4.2 Background
4.2.1 Classication of Dierent Anchoring Types
Dierent anchoring types can be classied depending on the orientation of the easy
direction with respect to the aligning surface. When the easy direction is in the
plane of the surface the anchoring is said to be planar. Planar anchoring can be
homogeneous or degenerate. In the case of homogeneous planar anchoring only a
single easy direction exists. In the case of degenerate planar anchoring all directions
in the plane are equal and the director eld may rotate in the plane. It is also
possible that the easy direction is not in the plane of the surface. That is, a pre-tilt
exists. In the degenerate case, the result is conical degenerate anchoring. When the
46
easy direction is perpendicular to the surface, the anchoring is called homeotropic.
Finally, it is possible that two or more minima or easy directions exist. In this case,
the anchoring is termed bi- or multi-stable
The extent of the aligning eect, or strength of the anchoring, varies depending
on the properties of the surface and specic LC compound in contact with it [68, 69].
When the director at the surface is rigidly xed to the easy direction the anchoring is
said to be strong, corresponding to an innite anchoring energy. In the case of weak
anchoring the anchoring energy density is some nite function of the director orien-
tation at the surface. It is common to make the RP assumption that the anchoring
energy density is of the form W sin
2
, where is the angle between n and e and W
is an experimentally measurable anchoring strength coecient of dimensions J/m
2
.
In reality weak anchoring is often anisotropic; more specically, the anchoring
tends to be stronger in the polar (departing from the surface) rather than in the
azimuthal direction (on the surface) [70]. For example, in the case of planar homo-
geneous anchoring, reported polar anchoring strengths typically lie in the range from
10
7
to 10
3
J/m
2
, whereas azimuthal anchoring strengths are typically one or two
orders of magnitude smaller [71, 72, 73, 74]. For this reason, various generalisations
that take into account the dierence between polar and azimuthal anchoring strengths
have been introduced in the Oseen-Frank theory by several authors [17, 18, 16, 75].
4.2.2 Anchoring Mechanisms
Although anchoring is essential to the operation of almost all LC devices, the exact
mechanisms responsible for it are still not fully understood [76, 77]. A number of
complex chemical/physical processes occurring at the surface that are thought to
contribute to anchoring are briey summarised next.
One popular explanation for the anchoring phenomenon is small scale grooves on
the solid surface. The LC molecules at the interface then tend to orient themselves
47
along the grooves in order to minimise the elastic distortion energy, resulting in pla-
nar homogeneous anchoring. Based on this argument, Berreman [78] has proposed
an expression relating the width and separation of the grooves and the bulk elastic
constants to the anchoring strength . For example, rubbing of polyimide or oblique
evaporation of inorganic compounds produce grooved or rough surfaces favouring pla-
nar alignment [6, 79]. It is also argued that the rubbing process orients the polyimide
chains in one direction, along which the LC molecules then align.
If the surface is covered with a lm of a surfactant consisting of aliphatic chains
oriented perpendicular to the surface, the LC molecules at the interface may partially
penetrate the chains and adopt their orientation. This method can be used to produce
surfaces with homeotropic anchoring [80, 81].
It is also suggested e.g in [82, 83, 31] that surface electric elds due to the presence
of ions or the so-called ordoelectric polarisation can have an eect on the strength of
the anchoring and the orientation of the easy direction e.
Also, non-structured interfaces (not necessarily with a solid surface) have an align-
ing eect on the LC (see e.g. [74] and references therein). In this case, changes in
the properties of the LC material in a thin region (in the order of nanometres) near
the surface are responsible for the alignment. This includes changes in the density of
the LC, gradients in the order parameter and monolayers of smectic phases.
By geometric arguments, a non-structured or isotropic solid surface should pro-
duce planar degenerate anchoring with zero azimuthal anchoring strength. It has been
shown long ago that this is not necessarily the case [84]. Two dierent phenomena
have been reported to be responsible for a nite azimuthal anchoring strength in LC
cells with untreated surfaces: These are the ow [77, 81] and the memory [85, 86, 87]
alignment.
The ow alignment occurs when a cell is lled with an LC material in the nematic
phase. In this case the alignment tends to be in the lling direction. The ow
48
alignment mechanism is also known to aect surfaces which are treated to give a
particular orientation of the easy axis, especially when the anchoring is weak [77].
If the cell is lled at an elevated temperature, with the LC in the isotropic phase,
the eect of the memory alignment can be observed. After the cell is cooled to
temperatures in which the LC is in the nematic phase, the resulting director eld
will give rise to a Schlieren texture of alternating dark and light regions between
crossed polarisers [6]. This means that the director eld varies slowly in a random
fashion in the plane of the cell. External elds can be used to orient the director
eld, but the original pattern will re-appear after the removal of the elds indicating
a nonzero azimuthal anchoring strength. When the applied eld is strong enough
the orientation of the easy axis may change (known as surface gliding), so that the
anchoring becomes dependent on the past history of the cell.
It has been suggested that adsorption of the LC molecules at the surfaces and
anisotropic interactions between polymer molecules at the surfaces and the LC ma-
terial are responsible for the memory eect [86, 87]. However, in [86] these two
mechanisms have been eliminated by surface passivation by trimethoxysilane (3-
glycidoxypropyl), resulting in truly planar degenerate anchoring.
Because of the complex nature of the exact underlying physics and chemistry of
the LCsolid surface interfaces it is often not feasible to attempt to include all of
this in a macroscopic model due to the associated computational cost. Instead, a
phenomenological approach describing the eect the surface has on the LC material
can be more useful in device modelling.
4.2.3 Experimental Measurement of Anchoring Strengths
It is of great practical importance to be able to measure the strength of anchoring of
an aligning surface. This can be achieved in various ways, but in general it involves
observing the orientation of n under the action of a distorting torque of a known mag-
49
nitude. From this information it is then possible to estimate the anchoring strength
by tting parameters to a model. The torque can be generated either by applying
external electric/magnetic elds (eld on techniques) [88, 89] or by a distortion in
the director eld due to the chosen geometry of the test cell used in the measurement
(eld o techniques).
Perhaps the simplest (eld o) technique is the torque balance method [90, 91]
which relies on calculating the elastic torque energy in a twisted nematic cell of
thickness d and with a known total twist angle
t
between the anchoring directions
on both surfaces. The distortion in the bulk produces an elastic torque that causes
the director at the surfaces to deviate from the easy directions on both surfaces by
angles which can be found experimentally e.g. by measuring the retardation of
polarised light transmitted through the cell. In the case of zero tilt, the twist angle
varies linearly through the cell, see gure 4.1. The total energy is then a sum of the
bulk distortion energy and the anchoring energies:
F
tot
= F
d
+ 2F
s
. (4.1)
The total bulk twist distortion energy F
d
in a cell with =
t
2 radians of twist
is:
F
d
=
K
22
2d

2
. (4.2)
The surface energy F
s
at each interface is taken as the RP anchoring energy:
F
s
= W

sin
2
. (4.3)
In (4.2) and (4.3) W

and K
22
are the azimuthal anchoring energy strength and the
twist elastic constant respectively. By minimising equation (4.1), with respect to
50
(and using 2 cos sin = sin 2), a balance between the two opposing torques
and the resulting value of W

can be found:
W

=
K
22

d sin 2
, (4.4)
Figure 4.1: Twist angle in a cell of thickness d. Dashed line, strong anchoring. Solid
line, weak anchoring.
4.3 Review of Currently Used Weak Anchoring
Expressions
4.3.1 Weak Anchoring in Oseen-Frank Theory
Probably the rst and best known expression describing the weak anchoring eect in
the Oseen-Frank theory is the Rapini-Papoular (RP) expression [15]. This assumes
that the anchoring energy density increases in a sin
2
fashion as the director deviates
51
from the easy direction:
F
RP
= W sin
2
(), (4.5)
where W is a scalar value known as the anchoring strength, and is the angle of
departure of the director n from the easy direction e. Alternatively, this can be
written as:
F
RP
= W( n e)
2
. (4.6)
One weakness of (4.5), is its inability to distinguish between dierent directions
of angular departures from e. This means that the dierence between polar and
azimuthal anchoring strengths cannot be taken into account. Furthermore, it has been
suggested that higher order terms (e.g. terms in sin
4
) should be taken into account
when is large [92]. Despite this, the RP anchoring is a widely used approximation
and often used as a reference to which other anchoring representations are compared.
Various generalisations to 4.5 exist. One that dierentiates between polar and
azimuthal anchoring strengths is (e.g. [16]):
F
RPgen
= A
1
sin
2
(
e
) + A
2
sin
2
(
e
), (4.7)
where A
1
and A
2
refer to polar and azimuthal anchoring strengths and , ,
e
and

e
to the tilt and azimuthal angles of the director and easy direction, respectively.
However, this approach completely decouples the two angles in an unrealistic way
giving rise to complications: Firstly, the decoupling of the two angles makes the
anchoring energy density discontinuous with respect to and [18]. Secondly, the
azimuthal anchoring energy density should also depend on the tilt angle of the director
and this eect is not included. Furthermore, expression (4.7) is periodic with a period
52
of radians, resulting in a bistable anchoring when the tilt angle of the easy direction
lies in the range 0 <
e
< /2.
It has later been shown by Zhao, Wu and Iwamoto [17, 18], that a representation
of the anisotropic surface energy density without the complications outlined above is:
F
ZWI
= B
1
sin
2
() cos
2
(
0
)
+B
2
sin
2
() sin
2
(
0
), (4.8)
where (, ) are angular deviations of the director from e in a local coordinate system
dened by the orthonormal vector triplet ( v
1
, v
2
, e) describing the principal axes of
anchoring. Equation (4.8) can also be expressed more compactly as [17]:
F
ZWI
= B
1
( v
1
n)
2
+ B
2
( v
2
n)
2
(4.9)
where B
1
and B
2
are anchoring strength coecients corresponding to deformations
in the ( v
1
, e) and ( v
2
, e) planes respectively.
4.3.2 Weak Anchoring in the Landau-de Gennes
Theory
In the Landau-de Gennes theory the anchoring energy density is written as a function
of the Q-tensor. This means that order variations also aect the surface energy.
Perhaps the simplest way of approximating the anchoring eect of an aligning
surface is by means of a penalty type expression [70, 93]:
F
pen
= WTr
_
(QQ
0
)
2
_
, (4.10)
where Q
0
is the preferred easy Q-tensor. Clearly the energy density is minimised
when Q = Q
0
. Expression (4.10) shows a sin
2
variation with respect to angular
53
departures from the easy direction [93]. However, similarly to the original Rapini-
Papoular expression (4.5), the penalty anchoring does not distinguish between polar
and azimuthal anchoring strengths.
Another expression for the surface energy density in the Landau de-Gennes theory
describes the eect of an isotropic surface on a LC material, i.e. a surface giving
degenerate alignment, where only the director tilt is constrained. This is a Landau
power series expansion on the surface normal unit vector v and Q [94]:
F
exp
= c
1
( v Q v) + c
2
Tr(Q
2
) + c
3
( v Q v)
2
+ c
4
( v Q
2
v). (4.11)
Here, c
i
are scalar coecients that determine the preferred tilt angle and surface order.
Expression 4.11 has been used e.g. in [95, 96] to study anchoring transitions. Slow
convergence (order of 1000 Newton iterations) of numerical schemes with (4.11) as a
surface energy term has been reported in [95], making the expression computationally
too expensive for the modelling of device dynamics.
An expression for anisotropic anchoring, linear in Q, has been studied in [97]:
f
s
= Tr(H Q), (4.12)
where H is a symmetric traceless tensor describing the symmetry of the surface.
However, since this expression is linear there is no control over the surface order
parameter which tends to either positive or negative innity depending on the exact
form of H and the anchoring strength.
54
4.4 The Anchoring Energy Density of an Anisotropic
Surface in the Landau-de Gennes Theory
A generalisation with a reduction in symmetry as compared to (4.11), that can be
written as a power expansion truncated to 2
nd
order on the Q-tensor and two or-
thogonal unit vectors whose directions are determined by the surface treatment is
presented here:
F
s
= a
s
Tr(Q
2
) +
+ W
1
( v
1
Q v
1
) + W
2
( v
2
Q v
2
) + W
3
( v
1
Q v
2
) + X
1
( v
1
Q v
1
)
2
+ X
2
( v
2
Q v
2
)
2
+ X
3
( v
1
Q v
2
)
2
+ X
4
( v
1
Q
2
v
1
) + X
5
( v
2
Q
2
v
2
)
+ X
6
( v
1
Q
2
v
2
) + X
7
( v
1
Q v
1
)( v
2
Q v
2
)
+ X
8
( v
1
Q v
2
)( v
1
Q v
2
) + X
9
( v
1
Q v
2
)( v
1
Q v
1
)
+ X
10
( v
1
Q v
2
)( v
2
Q v
2
), (4.13)
where W
i
and X
i
are anchoring strength coecients. The simplest case that still
allows for anisotropic anchoring with a preferred order parameter is when the scalar
coecients W
3
and X
i
are zero. In this case the surface anchoring energy reduces to:
F
s
= a
s
Tr(Q
2
) + W
1
( v
1
Q v
1
) + W
2
( v
2
Q v
2
). (4.14)
The principal axes of anchoring ( e, v
1
, v
2
) are the easy direction and two mutually
orthogonal unit vectors respectively, so that e = v
1
v
2
. Equation (4.14) can be
directly discretized for implementation, but is here expanded in an analytical form in
order to show how meaningful values can be assigned to the scalar coecients a
s
, W
1
and W
2
. e is the easy direction only when both W
1
and W
2
are positive scalars. If
W
i
= 0 and W
j
> 0, the anchoring becomes degenerate in the ( e, v
i
)-plane. Setting
55
W
1
or W
2
to a negative value minimises F
s
in the direction of v
1
or v
2
, and e loses
its physical meaning as the easy direction. The types of anchoring achieved by using
negative coecients are equivalent to a rotation of the principal axes when using
positive W
1
and W
2
. For this reason, only cases of non-negative anchoring strength
coecients are considered in what follows.
Without loss of generality, the geometry can be dened locally: ( e, v
1
, v
2
) are cho-
sen to coincide with the (x, y, z) coordinates. The traceless Q-tensor, when including
biaxiality of LCs, is written as:
Q
ij
=
S
2
(3n
i
n
j

ij
) + P(k
i
k
j
l
i
l
j
), (4.15)
where S is the scalar order parameter and P the biaxiality parameter. n,

k and

l,
are the director and two vectors that dene the direction of nematic order in three
dimensions and
ij
is the Kronecker delta.
The three orthogonal unit vectors n,

k and

l can be written in terms of the three
angles , and , where is the angular deviation of n from the ( e, v
2
) plane (local
twist), is the angular deviation of n from the ( e, v
1
) plane (local tilt) and is a
rotation of

k and

l around n determining the orientation of the plane of biaxial order:

n =
_
_
_
_
_
_
cos() cos()
sin() cos()
sin()
_
_
_
_
_
_
, (4.16)

k =
_
_
_
_
_
_
sin() cos() + cos() sin() sin()
cos() cos() sin() sin() sin()
cos() sin()
_
_
_
_
_
_
, (4.17)
56

l =
_
_
_
_
_
_
sin() sin() cos() sin() cos()
cos() sin() + sin() sin() cos()
cos() cos()
_
_
_
_
_
_
, (4.18)
so that when = = = 0 , ( n,

k,

l) = ( e, v
1
, v
2
). Equation (4.14) can then be
written in terms of S, P, , and as:
F
s
= a
s
_
3
2
S
2
+ 2P
2
_
+ W
1
F
1S
(S, , ) + F
1P
(P, , , )
+ W
2
F
2S
(S, ) + F
2P
(P, , ) , (4.19)
where F
1S
and F
2S
are:
F
1S
(S, , ) =
S
2
_
3 sin
2
cos
2
1
_
=
3S
2
( n v
1
)
2

S
2
, (4.20)
and
F
2S
(S, ) =
S
2
_
3 sin
2
1
_
=
3S
2
( n v
2
)
2

S
2
. (4.21)
In the limit of constant uniaxial order F
1P
, F
2P
and the isotropic part of F
s
are
constants and can be ignored, and (4.14) reduces to the sum of (4.20) and (4.21)
multiplied by W
1
and W
2
respectively. In this case (4.14) is equivalent to expression
(4.9) of Zhao et al., with anchoring strength coecients related by a factor of 3S/2.
Figure 4.2 shows the angular variation of the anchoring energy density for dierent
values of the polar to azimuthal anchoring ratio, R = W
2
/W
1
when order variations
57
(a) (b)
(c) (d)
Figure 4.2: Normalised anisotropic parts of the anchoring energy density for a surface
with e = [1, 0, 0], v
1
= [0, 1, 0] and v
2
= [0, 0, 1]. (a) R = 1. (b) R = 3. (c) R = 0.
(d) R = . (R = W
2
/W
1
)
are not considered.
4.4.1 Determining Values for the Anchoring Energy Coe-
cients
Without the simplication of constant uniaxial order, the preferred surface order and
biaxiality parameters S
e
and P
e
, that minimise (4.14), are determined by the relative
values of W
1
, W
2
and a
s
. The two constants W
1
and W
2
dene the anisotropic
azimuthal and polar anchoring strengths and the value of a
s
determines the resulting
58
easy surface order. The preferred surface order occurs when n = e, i.e. = = 0.
Equation (4.19) then simplies to:
F
s
= a
s
_
3
2
S
2
+ 2P
2
_
+ W
1
_
_
2 cos
2
1
_
P
1
2
S
_
+ W
2
_
_
2 cos
2
+ 1
_
P
1
2
S
_
. (4.22)
The value of a
s
which minimises F
s
for a given value of the surface order parameter,
S
e
, can be found by minimising (4.22) w.r.t. S, giving:
a
s
=
W
1
+ W
2
6S
e
. (4.23)
The resulting biaxiality parameter distribution as function of in the plane of

l and

k is found in a similar fashion by minimising (4.22) with respect to P and
substituting a
s
from (4.23) giving:
P
e
=
1 R
1 + R
_
1 2 cos
2

_
3
2
S
e
. (4.24)
Alternatively, in terms of the three eigenvalues of Q, expression (4.14) is minimised
when the eigenvalue in the direction of e is
e
= S
e
, and the dierence between the
two remaining eigenvalues is
v
1

v
2
= 2P
e
. Figure 4.3 shows the three eigenvalues of
a Q that minimises the surface energy density of (4.14) as a function of R, normalised
for S
e
= 1. Two cases can be identied from the gure.
1. R = 1, the two anchoring strength coecients are equal, (W
1
= W
2
) and
v
1
=

v
2
=
e
/2, so that Q at the surface is uniaxial with a positive order parameter
S =
e
= S
e
and n = e.
2. R < 1 or R > 1, the two anchoring strength coecients are not equal. As R
varies from 1 to 0 or from 1 to , the surface order undergoes a transition from a
59
10
-4
10
-2
10
0
10
2
10
4
-2
-1.5
-1
-0.5
0
0.5
1
R.
E
i
g
e
n
v
a
l
u
e
s
.

e
1
v
2

v
Figure 4.3: Eigenvalues of a Q-tensor that minimises the surface energy density as a
function of R, when S
e
is unity.
positive uniaxial order to a negative uniaxial order through a biaxial state. In the
limits of R = 0 or R = , when either W
1
or W
2
is zero, the anchoring is planar
degenerate with a uniaxial negative scalar order parameter of value S = 2S
e
, with
n parallel to the unit vector corresponding to the non-zero anchoring coecient.
However, a more complete description of the surface order needs to include the
bulk energy density terms, which in the standard Landau-de Gennes theory for ne-
matic liquid crystals favour a uniaxial Q-tensor with a positive scalar order parameter
S = S
0
. The resulting Q at the surface then describes a state that minimises the
combination of the surface and bulk terms.
Figures 4.4 and 4.5 show the calculated variation in order for various anchoring
conditions when the bulk thermotropic coecients for the 5CB liquid crystal (see
appendix A) are used with the single elastic coecient approximation and K = 5pN.
When the anchoring energy is low the bulk terms dominate and Q at the surface is
close to the bulk equilibrium value for all R. Figures 4.4a and 4.4b show the variation
of the order parameter (S =
e
) and biaxiality parameter (P = (
v
1

v
2
)/2) with
R and the distance to the surface when W
2
5 10
5
J/m
2
. A small degree of
biaxial order is induced at the surface when R > 1, resulting in a decrease in S. The
variations in order are contained within about a ten nanometre thick transition region
60
0
0.01
0.02
10
0
10
2
10
4
0.6236
0.6237
0.6238
0.6239
Dist.
R.
S
0
0.01
0.02
10
0
10
2
10
4
0.005
0.01
0.015
0.02
Dist.
R.
P
(a) (b)
Figure 4.4: (a) Scalar order parameter S and (b) biaxiality parameter P as functions
of the distance from the surface (in m) and the ratio R between W
2
and W
1
.
near the surface. Figure 4.5 shows the eigenvalues of Q at the surface, normalised
by S
0
, as functions of W
2
for R = 1, 3 and . For comparison, the eigenvalues
corresponding to a linear surface energy density (a = 0) when R = 1 are also shown
(marked with circles). The inuence of increased anchoring strengths can be observed
in the eigenvalues. The surface energy becomes comparable to the bulk energy in the
region around W
2
= 10
3
to 10
1
J/m
2
, where a reduction in
e
can be observed.
As the anchoring strength is further increased, the surface anchoring becomes the
dominant energy term, and the eigenvalues converge towards those that minimise the
surface energy as shown in gure 4.3.
4.5 Numerical Results
Results of numerical simulations using the weak anchoring expression of (4.14) are
presented next. First, results of simulations of the switching of a twisted nematic cell
using the Landau-de Gennes and the Oseen-Frank theories with weak anchoring are
shown. Then, the eect of anchoring induced biaxiality and order variations on the
eective anchoring strength is investigated in the Landau-de Gennes theory.
The numerical simulations are performed using the nite elements discretisation
61
10
6
10
4
10
2
10
0
2
1.5
1
0.5
0
0.5
1
1.5
2
R
R
R
W
2
[J/m
2
]
E
i
g
e
n
v
a
l
u
e
s

2
Figure 4.5: Normalised eigenvalues of Q at the surface as a function of W
2
for R = 1, 3
and , when a is set according to expression 4.23 (no markers) and for the linear
case a
s
= 0 and R = 1 (circles).
of the Landau-de Gennes theory described in chapter 5 and a previously developed
nite elements implementation of the Oseen-Frank theory [98]. In both cases the weak
surface anchoring energy densities are modelled by (4.14) and (4.9) respectively.
The simulations are performed using a nite elements mesh of dimensions 0.002
0.002 1.0m., with periodic x and y side boundaries. In practice this is equivalent
to a one dimensional case.
The values of the thermotropic energy coecients are for 5CB in both cases (see
Appendix A), with (T T

) = 4

giving an equilibrium order parameter S

0
0.624.
4.5.1 Comparison between the Landau-de Gennes and Oseen-
Frank Models
Two cases are considered for the comparison between the Oseen-Frank and Landau-
de Gennes models. First, the switching of a twisted nematic cell (with 90

twist
throughout and 5

pre-tilt) is compared for a constant ratio of the polar and azimuthal

anchoring strengths, with R = 3, as a function of the applied voltage. Both the mid-
plane and surface tilt, and the surface twist angles are obtained using both theories
and plotted in gures 4.6a4.6c. Then, a constant 1.5 V is applied, but R is varied
62
from 1 to 1 10
4
. Again, the mid-plane and surface tilts and the surface twist angles
are recorded and plotted in gures 4.6d4.6f.
In both cases the polar anchoring strengths are kept constant at B
2
= 810
4
J/m
2
and W
2
= 2B
2
/(3S
0
), whereas the azimuthal anchoring strengths are set as B
1
=
B
2
/R and W
1
= W
2
/R. Furthermore, in the Landau-de Gennes theory, the isotropic
surface energy density coecient a is determined by equation (4.23), assuming S
e
=
S
0
. Values for the three elastic coecients and dielectric anisotropy for the 5CB liquid
crystal are used (see. appendix A).
The two simulations yield slightly dierent results, but this is to be expected
since the Zhao et al. expression does not allow for order variations occurring both at
the surfaces due to the anchoring and close to the surfaces where the director eld
undergoes rapid distortions due to the electric eld.
4.5.2 Eect of Order Variations on the Eective Anchoring
Strength
In section 4.4.1, a proportionality relationship with a factor of 3S/2 between the
anchoring strength coecients W
i
of (4.14) and B
i
of (4.9) was established in the
limit of constant uniaxial order. However, when R ,= 1 this assumption is not true
implying that the anchoring energy density will be dierent from (4.9), and the actual
eective anchoring strength, W
eff
, acting on the director will dier from the expected
value of W
i
used in expression (4.14). In order to investigate this, the torque balance
[90, 91] method described earlier in section 4.2.3 is used in conjunction with modelling
results of the Q-tensor distribution [99] to nd W
eff
acting on the director.
The azimuthal anchoring strength is found by considering a twisted cell with zero
tilt (90

twist, 0

tilt). The polar anchoring strength is found by considering a cell

with equal but opposite amount of pre-tilt on both surfaces (45

tilt) without twist.

The latter conguration produces a constant splay deformation through the cell.
63
0 0.5 1 1.5 2 2.5
0
10
20
30
40
50
60
70
80
90
Voltage
M
i
d

p
l
a
n
e

t
i
l
t

a
n
g
l
e
,

d
e
g
r
e
e
s
LdG
OF
(a)
0 0.5 1 1.5 2 2.5
0
5
10
15
20
25
30
Voltage
S
u
r
f
a
c
e

t
i
l
t

a
n
g
l
e
,

d
e
g
r
e
e
s
LdG
OF
(b)
0 0.5 1 1.5 2 2.5
0
1
2
3
4
5
6
Voltage
S
u
r
f
a
c
e

t
w
i
s
t

a
n
g
l
e
,

d
e
g
r
e
e
s
LdG
OF
(c)
10
0
10
1
10
2
10
3
10
4
16
16.5
17
17.5
18
18.5
19
Polar to azimuthal anchoring strength ratio, R.
S
u
r
f
a
c
e

t
i
l
t

a
n
g
l
e
,

d
e
g
r
e
e
s
LdG
OF
(d)
10
0
10
1
10
2
10
3
10
4
73.5
74
74.5
75
75.5
76
76.5
77
77.5
Polar to azimuthal anchoring strength ratio, R.
M
i
d

p
l
a
n
e

t
i
l
t

a
n
g
l
e
,

d
e
g
r
e
e
s
LdG
OF
(e)
10
0
10
1
10
2
10
3
10
4
0
5
10
15
20
25
Polar to azimuthal anchoring strength ratio, R.
S
u
r
f
a
c
e

t
w
i
s
t

a
n
g
l
e
,

d
e
g
r
e
e
s
LdG
OF
(f)
Figure 4.6: (a)(c) Tilt and twist angles as a function of V , with a constant R =
1
3
.
(d)(f) Tilt and twist angles as a function of R, with a constant applied voltage
V = 1.5.
64
Equation (4.3) is modied by including the proportionality factor of 3S
0
/2 as
explained in section 4.4, to give the eective azimuthal and polar anchoring strengths:
W
1eff
=
2K
3S
0
d sin(2)
, (4.25)
and
W
2eff
=
2K
3S
0
d sin(2)
. (4.26)
In (4.25) and (4.26) , , , and d have the same meaning as dened earlier
in section 4.2.3. A single elastic coecient approximation K = K
11
= K
22
= K
33
=
7pN. is used in both cases. The thermotropic coecients for 5CB (see Appendix A)
are used.
For both cells, starting with values of W
1
and W
2
, the distribution of Q over the
complete cell can be found by modelling using the Landau-de Gennes theory. Then,
using expressions (4.25) and (4.26), the eective anchoring strength coecients are
calculated from the director prole obtained from the tensor eld. The ratio between
W
ieff
and W
i
is plotted in gure 4.7.
The azimuthal and polar anchoring strengths were set as W
1
= 85 10
5
J/m
2
,
W
2
= W
1
/R for R > 1 and W
2
= 85 10
5
J/m
2
, W
1
= W
2
R for R < 1. When
R is close to 1 and the order at the surfaces is uniaxial a good agreement between
W
i
and W
ieff
is found. As R departs from 1, the eective anchoring strength in
the plane of increased biaxial order is reduced, whereas anchoring to the same plane
is increased. That is, when R < 1, W
2eff
< W
2
and when R > 1, W
1eff
< W
1
.
It is then possible to dene an eective anchoring anisotropy, R
eff
= W
2eff
/W
1eff
,
which is greater than R when R > 1 and smaller than R, when R < 1. In general,
the dierence between W
ieff
and W
i
depends on the degree of surface biaxiality and
order parameter variation, so that the eective anchoring strength is a function of
65
10
4
10
2
10
0
10
2
10
4
0.9
0.95
1
1.05
1.1
R
R
e
l
a
t
i
v
e

A
n
c
h
o
r
i
n
g

S
t
r
e
n
g
t
h
W2eff /W2
W1eff /W1
Figure 4.7: Ratio of the eective azimuthal anchoring strength coecient and W
1
as
a function of R
both bulk and surface terms.
4.6 Discussion and Conclusions
A power series expansion in terms of the Q-tensor and two mutually orthogonal
unit vectors has been used to describe the anchoring energy density at the interface
between a solid surface and a liquid crystal in the Landau-de Gennes theory. This
expression allows for practical and exible modelling of various weak anchoring types,
ranging from isotropic through anisotropic to degenerate anchoring.
The lower order terms of the expansion have been considered, resulting in a simple
expression with three coecients, which in the limit of constant uniaxial order re-
duces to the well-known anisotropic generalisation of the Rapini-Papoular anchoring
expression of Zhao, Wu and Iwamoto [17, 18]. This allows the assignment of numer-
ical values with a physical meaning to the scalar coecients of the expression. Both
the polar and azimuthal anchoring strengths can be independently dened, as well as
the value of the easy surface order parameter.
Inclusion of higher order terms may allow for an improved description of variations
in order or the anchoring energy when the angle between the director and the easy
direction is large, but this would introduce the disadvantage of added coecients
66
(material parameters) whose values need to be known. Furthermore, simulations
using higher order expansions dramatically reduced the convergence of the numerical
scheme used. This is in accordance with [95], where it is reported that typically more
than thousand iterations of the Newton-Raphson method were needed to achieve
convergence using equation (4.11) as a surface term in a Landau-de Gennes model.
On the contrary, here, using the lower order terms of expression (4.14), the rate of
convergence of the numerical scheme is practically unaected by including the surface
energy term to the model as compared to strong anchoring conditions where the Q-
tensor is simply xed at the surfaces.
Results of numerical simulations of the switching characteristics of a twisted test
cell under various anchoring conditions and applied electric elds, using a nite el-
ement discretisation of (4.14) in the Landau-de Gennes theory, compare well with
those using (4.9) in the Oseen-Frank model. The resultant tilt and twist angles dier
typically by less than 2

and this can be explained by the fact that biaxiality and

order variations are not considered in the Oseen-Frank formulation.
The eect of varying the anisotropy of the anchoring and the magnitude of the
anchoring strength are also investigated. As the anisotropy of the surface anchoring
is increased from R = 1 to R = , the surface order undergoes a transition from a
uniaxial positive ordering to a uniaxial negative order through a state of biaxial order
(see gure 4.3). The tendency for this to happen depends on the relative magnitudes
of the anchoring energy and the thermotropic energy of the Landau-de Gennes theory,
which favours a positive uniaxial order (see gure 4.5).
It was found by applying the torque balance method to results of simulations that
the anchoring induced order variations at the surfaces also change the eective an-
choring strengths. As the surface becomes biaxial, the eective anchoring strength
is increased to the plane of biaxial order and decreased in the same plane. In other
words, surface biaxiality induced by the anisotropy of the anchoring energy density
67
further increases the anisotropy of the anchoring, so that R
eff
> R. The practical
implications of this in a simulation is that the ratio of W
2
and W
1
can be underes-
timated to achieve a desired eective anchoring anisotropy. However, in order to do
this accurately it may be necessary to measure the eective values of the anchoring
strengths (e.g. by simulating the torque balance method, as done here) since these
also depend on the properties of the bulk thermotropic energy.
68
Chapter 5
Finite Elements Implementation
69
5.1 Introduction
In this chapter, the methods used in this work for obtaining a numerical solution
to the coupled equations governing the liquid crystal physics and the electrostatic
potential are presented. The equations to be solved are partial dierential equations
(PDE) that must in practice be solved numerically due to the complexity of the
problem.
A number of dierent methods for solving PDEs on a computer exist, e.g. the nite
dierences, nite volumes, nite elements and various mesh free methods. The nite
elements method is chosen for this work for three reasons: 1. Complex geometries pose
no problems for the method. 2. Unstructured meshes allow for local renement of
the spatial discretisation making accurate three dimensional modelling of LC devices
with defects computationally feasible. 3. Implementation of boundary conditions is
ecient and relatively straightforward.
Broadly speaking, two dierent situations are considered: The solution sought
describes either the LC dynamics or the steady state.
The dynamic case describes the time evolution of the LC orientation and order
distribution. This can be used e.g. for describing the switching between on and
o states of a pixel in a LC display device. The dynamic behaviour is found by
repeatedly solving the equations (3.47) and (3.48), giving the time rate of change of
the Q-tensor and updating it accordingly.
The steady state situation describes the static LC orientation and order distribu-
tion when time . This solution corresponds to the case when the Euler-Lagrange
equations (3.22) and (3.23) are satised. It is possible to obtain this solution by
simply performing a suciently long dynamic simulation (in practice, it is not nec-
essary to simulate until time , but some tens of milliseconds usually suce).
However, other computationally more ecient methods can be used for solving the
Euler-Lagrange equations in cases where only the nal LC conguration is of interest.
70
5.2 The Finite Element Method
In the nite dierences method, variables and their spatial derivatives are represented
by interpolation of values on a (usually regular) grid. These can then be directly
substituted into the PDEs that are to be solved. This is known as the strong solution.
In the nite elements method, however, an indirect approach of seeking a solution
satisfying some conditions which simultaneously satisfy the original problem is taken.
The solution obtained in this way is known as the weak solution (but despite its name
it is by no means less correct).
In order to obtain the weak solution, the strong form of the problem (the PDEs)
must be re-written in a weak form. Two commonly used methods for obtaining the
weak formulations of a problem are the weighted residuals method and the variational
method. When the problem is self-adjoint, the two approaches result in identical FE
formulations.
Before describing the procedure of obtaining a weak formulation, some denitions
that are needed in the process are presented.
The Boundary Value Problem
In general, the problem that is to be solved using the FE method is dened within a
region with boundaries . This can be written in terms of PDEs as:
Lu(x) = s(x) in (5.1)
Bu(x) = t(x) on (5.2)
where L and B are linear operators, u(x) is the unknown sought function of spatial
coordinate x and s(x) and t(x) are some known functions.
Boundary conditions (5.2) must be imposed in order for a unique solution to
exist. Dierent types of boundary terms exist, e.g. B = 1 results in xed or Dirichlet
71
boundaries, where the value of u is known on , and B = in Neumann boundaries
where the gradient of u normal to the boundary is known.
Inner Product
The inner product of two functions f(x) and g(x) is dened as:
f, g) =
_
f(x)g(x) dx. (5.3)
When f, g) = 0 for any and all choices of g, it must follow that f = 0. This
property is used later in the FE formulation to minimise an error residual.
Spatial Discretisation
The nite element method is a technique for obtaining a numerical approximation
to some unknown function u(x). The exact function is approximated by forming the
expansion:
u(x) u(x) =
n

j=1
u
j
b
j
(x), (5.4)
where b
j
(x) are known basis functions (e.g. sinusoidals or polynomials) and u
j
are
scalar coecients. The task of trying to nd the exact function u(x) in an innite
dimensional search space is then reduced to calculating n discrete values that produce
the best approximation of the solution. This process is explained sections 5.2.1 and
5.2.2.
The accuracy of the approximation depends on the form of the chosen basis
functions b
j
(x), and the number of terms used in the expansion. In general, as
n , u(x) u(x).
72
5.2.1 Weighted Residuals Method
The weighted residuals method is a systematic method for obtaining the weak form
of PDEs. Starting from the general PDE given in (5.1), an error residual r(x) can be
dened as:
r(x) = Lu(x) s(x). (5.5)
The task is then to nd u(x), such that the error is zero everywhere. This is equivalent
to requiring that the inner product between r(x) and any possible test function h(x)
vanishes, i.e.:
r(x), h(x)) = Lu(x) s(x), h(x)) = 0. (5.6)
The test function h can now be approximated by the expansion:
h(x) =
n

i=1
c
i
w(x), (5.7)
and substituted into (5.6) giving:
r(x), h(x)) =
n

i=1
c
i
r(x), w
i
(x)) = 0. (5.8)
Since 5.6 has to be satised for any h, it is sucient to write
r(x), h(x)) = r(x), w
i
(x)) = 0 for i = 1...n (5.9)
73
Similarly, expanding u(x) in terms of basis functions gives:
r(x), w
i
(x)) = Lu(x) s(x), w
i
(x))
= L
N

j=1
u
j
b
j
(x) s(x), w
i
(x))
=
N

j=1
u
j
Lb
j
(x), w
i
) s(x), w
i
(x)) = 0 for i = 1...n. (5.10)
In (5.10), only the values of the coecients u
j
are unknown, and the expression
can be written in matrix form as:
Au = f, (5.11)
where
A
ij
= w
i
(x), Lb
j
(x)) , u
j
= u
j
and f
i
= s(x), w
i
(x)) for i = 1...n.
Many standard methods for nding the solution vector u on a computer exists. These
are outlined in section 5.2.4.
The basis and weight functions have not yet been dened, and dierent choices
are possible (see e.g. [100] p. 46). The Galerkin approach where the weighting
functions are chosen as the same set of functions used to expand the desired function
u is common in the FE method, i.e. b
i
(x) = w
i
(x).
5.2.2 Variational Method
Another way of obtaining a weak solution of (5.1) is using an appropriate variational
form. This is an integral expression that maps the sought function u(x) to a scalar
(i.e. it is a functional), and is stationary with respect to small variations u when
74
u(x) is the solution to the problem:
=
_

L(u,

x
u, ...) dx +
_

B(u,

x
u, ...) dx. (5.12)
The solution to the problem is then obtained by requiring that the rst variation
of vanishes:
= 0 (5.13)
Enforcing stationarity (5.13) implies the satisfaction of a partial dierential equa-
tion, known as the Euler equation for the variational form and some boundary con-
dition, known as natural boundary condition. So, if the form is chosen such that its
Euler equation and the natural boundary condition correspond to (5.1) and (5.2), the
desired solution is found by enforcing (5.13).
It is possible to construct a variational expression in a systematic fashion starting
from the dierential equations (5.1) and (5.2) (see e.g. [101, 102]). Alternatively, a
variational expression can be identied from the physics describing the problem. The
integral expression can e.g. be the total energy of the system that is modelled, and
is minimised for the correct solution u.
After a variational expression has been established, u can be approximated by the
expansion:
u u =
n

j=1
u
j
b
j
(x) (5.14)
The sought approximation to the solution is then given by the set of discrete coecient
values u
i
that render stationary, that is:
=

u
i
= 0 for all i = 1...n, (5.15)
75
which is a system of n equations.
The process of seeking stationarity of the variational expression with respect to
the scalar coecients of the expansion (5.14) is commonly known as the Rayleigh-Ritz
procedure.
If the functional does not contain terms higher than quadratic in u and its
derivatives, (5.15) results in a system of n linear equations and can be written in
matrix form as:
Ku = f. (5.16)
If the resulting equations are not linear in u
i
, some linearisation technique (e.g.
the Newtons method described in section 5.6.1) can be used.
5.2.3 Enforcing Constraints and Boundary Conditions
In some cases the natural boundary condition is adequate and no action is required,
the function u that satises (5.13) will satisfy the desired boundary conditions. If the
natural boundary condition is not adequate, it is often possible to modify the func-
tional (variational form) to change this. If this is still not adequate and a boundary
condition or another constrain must be enforced explicitly, there are various tech-
niques to do so in the nite elements method. Some of these are described next. In
addition to boundary conditions (5.2) which must be satised, other constraints may
have to be imposed on a system. In this work, for example, the incompressibility of
the LC material must be maintained.
In general, the constraint which limits the unknown function can be written as
an additional dierential relationship C(u) = 0. The equations can then be supple-
mented using this relationship as a Lagrange multiplier or as a penalty term [100].
76
Lagrange Multipliers
When constraints are enforced using Lagrange multipliers, the supplemented func-
tional describing the problem is written as:

(u, ) = (u) +
_

C(u) dx, (5.17)

where is the Lagrange multiplier enforcing the constraint C(u) = 0. The nal
discretized system of equations can be written in matrix form as:

K =
_
_
_
K C
C
T
0
_
_
_
_
_
_
u

_
_
_
=
_
_
_
f
1
f
2
_
_
_
. (5.18)
This approach increases the number of unknowns to be solved since in the nite
element method is discretized and its value must be found at each node where
the constraint is enforced. Furthermore, zeros are introduced along the diagonal
increasing the condition number of the matrix

K, which may complicate the matrix
solution process.
Penalty Terms
Alternatively, it is possible to enforce constraints by the addition of penalty functions
to the original equations. The functional can then be written as:

= +
_

C(u)C(u) dx, (5.19)

where is a positive penalty coecient. The resulting matrix system after FE dis-
cretisation can be written as:

Ku = (K+ K
C
)u = f, (5.20)
77
where K
C
contains the terms corresponding to the penalty functional. The value of
determines the degree to which the constraint is enforced; the larger is, the more
stringently the constraint is enforced. However if is chosen too large (5.20) will
dier too much from the actual problem dened by (5.1) and (5.2).
Direct Enforcement of Boundary Conditions
In addition to using supplementary Lagrange multipliers and penalty terms, it is
possible to enforce some boundary conditions directly on the variables once the matrix
problem is assembled. This normally results in a rearrangement and elimination of
terms from the matrix system. The advantage with this approach is that the boundary
conditions are exactly enforced and the number of unknowns that are solved is reduced
without aecting the condition number of the matrix.
If the values of u are known at the nodes k, and unknown elsewhere, the (now
known) terms K
ik
u
k
can be passed to the right hand side, resulting in a transformation
of f
i
into f
i
K
ik
u
k
and the elimination of the rows and columns k (since u
k
are not
unknown, there is no need to establish those equations). The unknown nodal values
are found from the solution to the reduced system

K u =

f, where:

K = K
ij
,
u = u
j
,

f = f
i
, with i, j ,= k.
(5.21)
Periodic boundary conditions or any other situation where the value of u is con-
strained to be equal but free for a set of nodes, e.g. the electric potential on a
disconnected electrode that is left oating, can easily be enforced when the nodal
equivalencies are known, such that u
l
= u
k
.
78
In this case multiple nodal values are eectively represented by a single degree of
freedom in the matrix system. In order to take into account the contributions of the
nodal values u
k
, the matrix entries located at these rows and columns are added to
the corresponding rows and columns l and eliminated from the system.
After the reduced system is solved, the values u
k
are recovered from u
k
= u
l
.
5.2.4 Solution Process
The coupled equations presented in chapter 3 governing the LC physics consist of both
linear and nonlinear equations. The Euler-Lagrange equations for the Q-tensor are
nonlinear while the electrostatic potential is described by the linear Poisson equation.
Obtaining a numerical solution to nonlinear simultaneous equations typically con-
sists of an iterative linearisation process (see section 5.6.1) which involves solving lin-
ear systems multiple times. Whether the problem is linear or nonlinear, it is necessary
to solve linear matrix systems of the form:
Ku = f, (5.22)
where K is known as the stiness matrix, u is the solution coecient vector consisting
of the unknown nodal values and f is the source vector.
One way of solving (5.22) would be to invert the matrix K, and write:
u = K
1
f. (5.23)
However, this is in general impractical for large, sparse systems, and much faster
algorithms such as Gaussian elimination, LU-decomposition or some variant of Krylov
subspace methods are used in practice (see e.g. [103], for details on these).
Typically, matrix solver routines can be categorised into direct and iterative meth-
ods. Direct methods are less aected by the matrix conditioning than iterative ones,
79
but they also require more computer memory, limiting the size of the problems that
can be solved. In this work, the solutions are obtained using routines included in the
MATLAB software package.
5.3 Shape Functions
Linear (rst order) tetrahedral shape functions are used for the spatial interpolation
of the variables of interest in three dimensions and two dimensional linear triangles
for the surface terms. Other types of shape functions are possible, but tetrahedral
and triangular elements are in general better suited than e.g. quadrilaterals for the
meshing of complex geometries .
Higher order shape functions provide a more rapid convergence of the solution,
but introduce other diculties: First of all, the programming of the nite element im-
plementation is more complex, especially when mesh adaptation is used (see chapter
6). Secondly, the resulting matrix bandwidth is increased due to the higher number of
interconnected nodes, making the matrix solution process slower. Thirdly, the matrix
assembly time is greatly increased due to the larger number of Gaussian quadrature
points needed for the exact evaluation of the integrals (see section 5.3.1).
Four shape functions, N
i
, i = 1...4, one for each corner, are needed for rst order
tetrahedral elements. For the purpose of simplifying the integrals that are essential
to the nite elements method, it is more convenient to express these in terms of local
80
coordinates r, s and t ranging from 0 to 1:
N
1
= r
N
2
= s
N
3
= t
N
4
= 1 r s t
(5.24)
The physical meaning of the local coordinates can be understood in terms of a ratio
of volumes. For example, the value of N
1
for the tetrahedron shown in gure 5.1 at
any location P inside the element is ([100] p.187):
N
1
= r =
Volume(P,2,3,4)
Total Element Volume
. (5.25)
The value of a variable u (or a global x, y or z coordinate) is interpolated within
the tetrahedron by:
u = N
1
u
1
+ N
2
u
2
+ N
3
u
3
+ N
4
u
4
, (5.26)
where u
i
are the four nodal values of u.
Gradients of the shape functions also need to be evaluated for the spatial deriva-
tives involved in the PDEs. In local coordinates this can be achieved by considering
the Jacobian matrix for the coordinate transformation between the Cartesian and
local coordinates:
J =
_
_
_
_
_
_
x
r
y
r
z
r
x
s
y
s
z
s
x
t
y
t
z
t
_
_
_
_
_
_
, (5.27)
81
so that the derivatives can locally be expressed as:
_
_
_
_
_
_
N
i
x
N
i
y
N
i
z
_
_
_
_
_
_
= J
1
_
_
_
_
_
_
N
i
r
N
i
s
N
i
t
_
_
_
_
_
_
(5.28)
Figure 5.1: Local coordinates of a tetrahedron.
5.3.1 Analytic and Numerical Integration of Shape Functions
The nite element method relies on writing the equations in a form which involves
integrals over the domain . This is performed on an element by element basis, taking
advantage of local element coordinates:
_ _ _

e
f(x, y, z) dx dy dz = [J[
_
1
0
_
1t
0
_
1ts
0
f(r, s, t) dr ds dt, (5.29)
where, in the case of linear tetrahedra, [J[ equals six times the volume of the element
e over which the integration is performed.
It is possible to evaluate (5.29) either analytically or using numerical integration
techniques. However, the complexity of implementing analytic integration increases
82
with the number and order of terms that need to be evaluated. This is because terms
of equal order in the shape functions need to be collected and grouped together,
requiring extensive manipulation of the equation of the weak form. For this reason,
numerical Gaussian Quadrature integration whose complexity does not increase with
the equations is used in this work.
In Gaussian Quadrature, the integrals are evaluated by forming a weighted sum
of values of f at discrete sampling points:
_
1
0
_
1t
0
_
1ts
0
f(r, s, t) dr ds dt
n

i=1
w
i
f(r
i
, s
i
, t
i
). (5.30)
Provided that a suciently large number, n, of sample points is used, the integrals
can be evaluated exactly. For example, if it is known that the value of a variable
changes in a linear fashion within an element, only a single Gauss point located at
the centre of the element is needed, i.e. n = 1, w
1
= 1, r
1
= s
1
= t
1
=
1
4
. Similarly, if
the value is known to vary quadratically, four points are needed and so on.
The values of the weights and the locations of the integration points can be found
tabulated in many standard textbooks on the nite elements method and applied
mathematics, e.g [100, 104].
5.4 General Overview of the Program
Three sets of coupled PDEs are solved for the dynamic case and two for the steady
state. The steady state case requires solutions to the electric potential and the Q-
tensor eld. In dynamic simulations, it is additionally possible to include the ow
eld of the liquid crystal material and its eect on the Q-tensor eld. The general
approach to solving these equations is given next.
Figure 5.2 shows a owchart describing the basic structure of the solution process
for the dynamic case. Each time step involves nding an electric potential distribution
83
consistent with the Q-tensor eld, and an optional ow solution. The ow eld is
assumed to follow the liquid crystal [12], and is updated after the potential and Q-
tensor solutions for the time step are found .
The Q-tensor dynamics is calculated using an iterative Crank-Nicolson time step-
ping scheme described in more detail in section 5.6.2. This is indicated in gure 5.2
by the Newton Iterations loop arrow. In practice, the execution time of this loop
takes up a major portion of the total running time of the program. The nite element
mesh may be rened at the end of each time step if necessary (see chapter 6 for more
details).
5.5 Electrostatic Potential
Externally applied electric elds are used for the switching of LC devices. The electric
eld is given by the negative gradient of the electric potential which satises the
Poissons equation:

0
(

) = , (5.31)
where
0
and

are the permittivity of free space and the relative permittivity tensor
respectively and is a charge density. Inside the LC material,

is dened in terms
of the Q-tensor as:

ij
=

ij
+
_
2
3S
0
Q
ij
+
1
3

ij
_
. (5.32)
The charge density may be due to ions in the LC material (not considered in
this work) or due to the exoelectrically induced polarisation (see section 3.4.3).
The electric potential is approximated using the expansion

j
N
j
and an
84
Figure 5.2: Flowchart of the program execution.
inner product of expression (5.31) and Galerkin weight functions N
i
is formed:

j
_

N
i
(

N
j
) d =
_

N
i
d. (5.33)
85
Integrating (5.33) by parts gives:

j
_

N
i
(

N
j
) d +
j
_

N
i
(

N
j
) d =
_

N
i
d, (5.34)
where is a unit vector normal to each element face. The boundary term reduces to
zero in internal elements that have no faces on external boundaries of the FE mesh
due to cancellation of the opposing directions of in neighbouring elements, and can
be ignored. However, it must be taken into account in elements where the Neumann
boundary condition = 0 is required:

j
_

N
i
(

N
j
) d+
j
_

N
N
i
(

N
j
+N
j
) d =
_

N
i
d. (5.35)
Here, the surface integral only need to be performed over Neumann boundaries

N
. The resulting matrix is:
K
ij
=

N
k
N
i
x

N
j
x

d +
_

N
i
(

N
k
N
j
x

+
N
j
x

) d, (5.36)
and the source vector is given by:
f
i
=
_

N
i
d. (5.37)
The Greek subscripts and refer to the Cartesian coordinates x, y and z. The
permittivity tensor is discretized as

k
N
k
.
The FE discretisation of the Poissons equations results in a linear system of
equations, which is solved as described in section (5.2.4).
86
5.6 Q-Tensor Implementation
In order to solve the Euler-Lagrange equations that minimise the LC free energy,
the symmetry and tracelessness of the Q-tensor must be maintained. When these
conditions are satised, the Q-tensor represents ve independent degrees of freedom:
Three rotational degrees of freedom and two for the LC order distribution.
It is possible to solve for each of the 9 tensor components while enforcing symmetry
and tracelessness using Lagrange multipliers. However, it is computationally more
ecient to write Q in a ve dimensional subspace [105] as:

Q =
5

i=1
q
i
T
i
, (5.38)
where
T
1
= (3 e
z
e
z
I)/

6,
T
2
= ( e
x
e
x
e
y
e
y
)/

2,
T
3
= ( e
x
e
y
+ e
y
e
x
)/

2, (5.39)
T
4
= ( e
x
e
z
+ e
z
e
x
)/

2,
T
5
= ( e
y
e
z
+ e
z
e
y
)/

2,
where e
x
, e
x
and e
x
are unit vectors in the x, y, and z directions respectively.
The free energy described in section 3.4 is then written in terms of the modied
tensor

Q. This results in ve Euler-Lagrange equations that satisfy the tracelessness
and symmetry properties of the Q-tensor:
f
i
=
T
q
i

k
T
q
i,k
. (5.40)
87
Equations (5.40) are discretised using the weighted residuals approach with Galerkin
weight functions to obtain the weak form for the FE formulation. The resulting ex-
pressions are lengthy and in order to avoid human errors in the programming of these,
the symbolic algebra software Maple is used to generate the code.
5.6.1 Newtons Method
Newtons method is a well known iterative scheme for nding roots of nonlinear
equations (see e.g. [106] p. 270). It is based on a Taylor expansion of a function
f(u):
f(u + u) f(u) + f

(u)u + O(h
2
). (5.41)
Requiring that f(u+u) = 0 and rearranging gives u, which is used to update the
value of u:
u
m+1
= u
m
+ u
m
= u
m

f(u
m
)
f

(u
m
)
, (5.42)
where m is the Newton iteration number. Repeating the process in an iterative fashion
converges to the value of u that satises f(u) = 0, provided that the initial value u
0
is suciently close to the solution.
When solving for the Q-tensor eld that minimises the free energy, f(u) is replaced
by the vector obtained from the nite element discretisation of the ve Euler-Lagrange
equations f = f
1
, f
2
, f
3
, f
4
, f
5

T
and f

(u) by the Jacobian matrix J:

J =
_
_
_
_
_
_
f
1
q
1

f
1
q
5
.
.
.
.
.
.
f
5
q
1

f
5
q
5
_
_
_
_
_
_
. (5.43)
88
The nonlinear equations are then solved by successively solving the linear system
J
m
q
m
= f
m
and updating q
m+1
= q
m
+ q
m
, until q is smaller than some
tolerance value.
5.6.2 Time Integration
Time integration is needed for simulating the dynamics of a LC device. This is
performed using the nite dierences method in time.
Explicit Time Stepping
A simple explicit time stepping algorithm giving the time evolution of the Qtensor
can be constructed by considering:
q
t+t
= q
t
+ t q
t
, (5.44)
where the subscript denotes the time, q is the time derivative of the Qtensor and
t is the size of the time step. As described in chapter 3, q is obtained from equation
(3.52) or (3.47). A nite element discretisation of this then results in the matrix
equation:
M q
t
= f
t
, (5.45)
where M is the mass matrix
_

N
i
N
j
, and f
t
is the right hand side vector resulting
from the discretised Euler-Lagrange equations. It is then possible to nd the LC
dynamics by evaluating equations (5.44) and (5.45) successively. However, although
this approach is relatively simple, it is only rst order accurate and also very unstable:
The size of the time step is limited by the Courant-Friedrichs-Lewy condition which
relates the maximum time step to the spatial discretisation [107].
89
Implicit Time Stepping
An improved time integration scheme can be devised by approximating the time
derivative using central dierences in time and representing nonlinearities by r:
M q
t+t/2
+f
t+t/2
= r. (5.46)
This scheme is known as the Crank-Nicolson time integration, and is unconditionally
stable for linear systems [108]. Nonlinearities, represented by r, in the time derivatives
can be taken into account by performing Newton iterations within each time step (this
is shown as the Newton Iterations loop in gure (5.2)).
The central dierences are written as:
M q
t+t/2
=
1
t
M(q
t+t
q
t
), (5.47)
and
f
t+t/2
=
1
2
(f
t
+f
t+t
) =
1
2
(A
t
q
t
+A
t+t
q
t+t
) +
1
2
(g
t
+g
t+t
), (5.48)
where A and g correspond to non-linear and linear terms respectively in the free
energy. Using (5.47) and (5.48), expression (5.46) can be re-written as:
_
M
t
+
A
t+
t
2
_
q
t+t
+
_
A
t
2

M
t
_
q
t
+
1
2
(g
t
+g
t+t
) = r. (5.49)
The goal is then to nd q
t+t
such that r = 0. This can be achieved using
Newtons method by writing:
K
m
q
m
t+t
= r
m
, (5.50)
90
and
q
m+1
t+t
= q
m
t+t
+ q
m
t+t
, (5.51)
where the superscripts denote the Newton iteration number and K is the Jacobian
matrix:
K
m
=
r
m
q
m
t+t
=
_
M
t
+
J
m
t+t
2
_
, (5.52)
and J is as dened in (5.43). Iterations within each time step are performed until
q
m
t+t
is deemed to be suciently small.
Additional loops may be needed in order to make sure that the electric potential
is consistent with the Q-tensor eld both before and after the time step (see gure
5.2 ). This could be avoided by solving for the potential simultaneously with the
Q-tensor, but the solution vector would then be extended by the number of nodes.
Variable Time Step
The ability to automatically adapt the size of t results in savings in computation
time: Longer time steps can be taken when the Q-tensor is changing slowly and
shorter steps when Q is changing rapidly. This can be achieved e.g. by writing [109]:
t
new
=
_
tolerance
error
_
k
t
old
, (5.53)
where tolerance and k are user dened values (e.g. tolerance = 10
3
and k = 3) and
error is an error estimate on the time derivative. The error estimate can be calculated
in various ways, but in general it is related to the magnitudes of the corrections made
to q
t+t
during the Newton iterations in the Crank-Nicolson scheme.
91
5.7 Implementation of the Hydrodynamics
It has been previously explained in section 3.6 how the incompressible ow of the LC
material may be described by the generalised Navier-Stokes equations:

dv
dt
= p,
v = 0, (5.54)
where is the LC density, is the stress tensor consisting of viscous and elastic
contributions and p is the hydrostatic pressure. The time derivative is the material
time derivative:
dv
dt
=
v
t
+v v (5.55)
In the case of slow elasticity driven ow of LCs, it is possible to make two sim-
plications to equations (5.54): The steadiness approximation and the low Reynolds
number approximation.
The steadiness approximation [12] is based on the assumption that changes in the
ow eld are much more rapid than changes in the Q-tensor eld. When this is true,
the partial time derivative in (5.55) can be ignored, and the ow is assumed to follow
the changes in the LC orientation. The validity of this assumption can be checked by
verifying that the characteristic times
Q
and
v
for the Q-tensor and the ow elds
respectively satisfy
v

Q
, where [12, 9]:

Q
=
1

2
L
1
, (5.56)

v
=
H
2

4
, (5.57)
where L
1
is an elastic constant,
4
,
1
and are LC viscosities and density respec-
tively, H is a characteristic length of the LC cell or container and is the characteristic
92
length of the Q-tensor:
=
_
27CL
1
B
2
. (5.58)
Typically is in the order of a few nanometres resulting in
Q
10ns, whereas
v
may be a few orders of magnitude smaller. In cases when
Q

v
the time derivative
cannot be ignored and time stepping for the ow eld should be performed.
The Reynolds Number Re is a dimensionless parameter relating the inertial and
viscous forces of a ow (e.g. [110] p. 301):
Re =
[v[H

, (5.59)
where H is again a measure or characteristic length of the container size and is
the kinematic uid viscosity (dynamic viscosity divided by the density). When Re is
low, the nonlinear convective term in (5.55) is negligible, rendering the Navier-Stokes
equations linear.
The ow of the LC material can then be estimated at any instant in time (in prac-
tice, after each time step) by solving the steady state incompressible Stokes equations:
p = 0
v = 0 (5.60)
5.7.1 Enforcement of Incompressibility
In the incompressible Stokes equations, the hydrostatic pressure acts as a Lagrange
multiplier to enforce the non-divergence of the ow eld. However, it is a well known
problem in the eld of computational uid dynamics that a straightforward FE dis-
cretisation of the equations (5.60) results in numerical diculties. These appear as
spurious pressure solutions, where the pressure eld is oscillatory and the incompress-
93
ibility of the ow eld is not satised [14].
Mixed Interpolation
Dierent approaches to overcome this problem exist. One possibility is to use the so-
called mixed formulation approach with higher order shape functions for interpolating
the ow solution than those used for the pressure. It is, for example, possible to use
second order functions for the ow and linear elements for the pressure. This is
a popular approach in two dimensional problems, where the number of degrees of
freedom is usually relatively small [10, 11, 14]. However, in three dimensions this
approach often results in prohibitively large systems due to the additional nodes
needed for the higher order elements. This was found to be especially true in this
work, bearing in mind that the ow solution is updated at the end of each time step.
Pressure Penalty
Alternatively, it is possible to enforce the incompressibility by the pressure penalty
formulation. In this approach, the continuity equation v = 0 is replaced by [14]:
v = p, (5.61)
where is a user dened large positive scalar coecient. It is then possible to elim-
inate the pressure from the equations by substituting (5.61) into (5.60). Although
this approach reduces the number of degrees of freedom that need to be found, the
resulting system of equations becomes poorly conditioned due to the large value of
. This means that iterative Krylov sub-space solvers often do not converge to a
solution.
94
Pressure Stabilisation
An alternative approach, taken here, allowing for equal order interpolation functions
is to use the so-called Brezzi-Pitkaranta stabilisation technique [13]. This method
relies on introducing a perturbation to the continuity equation:
v = h
2
e

2
p, (5.62)
where is a user dened small positive scalar coecient and h
e
is the local mesh size
of element e. The eect of the right hand side in (5.62) is to smooth the pressure
solution. A FE discretisation of the stabilised Stokes equations gives rise to the
following matrix system to be solved:
_
_
_
D C
C
T
T
_
_
_
_
_
_
v
p
_
_
_
=
_
_
_
f
1
f
2
_
_
_
, (5.63)
where the sub-matrices are D and C arise from the Stokes equations given in (5.60)
and T from the added stabilisation term.
An advantage of the stabilisation method is that the condition of the matrix is
improved due to the non-zero terms on the matrix diagonal due to the addition of T.
The condition of the matrix is further improved by introducing scaled shape functions
for the pressure, so that components of D and T are of comparable magnitude.
The stabilised formulation is tested on a container with a 90

bend, as shown
in gure 5.3, using dierent values for the stabilisation coecient . In this test,
is taken to be that for an ordinary isotropic liquid (i.e only the viscous coecient

4
,= 0). The ow magnitude at the inow is xed to take a quadratic form, while
no-slip boundary conditions ([v[ = 0)are applied to the side boundaries. The pressure
is xed to zero at the outow boundary.
Figure (5.4) shows the magnitudes of the ow and pressures on a plane through
95
Figure 5.3: Container with 90

bend for testing the stabilised Stokes ow.

= 10
4
= 10
6
= 10
9
Figure 5.4: Flow magnitude (top row) and pressure (bottom row) solutions obtained
using three dierent values the stabilisation parameter = 10
4
, 10
6
and 10
9
).
96
the centre of the mesh for three dierent values of . The eect of over stabilisation
( = 10
4
) can be seen in the rst column where the ow eld is not divergence
free. Similarly, in the last column, the eect of under stabilisation can be observed
as spurious pressure oscillations start to appear when the stabilisation parameter is
reduced to = 10
9
. It was found that 10
7
10
8
typically result in non
divergent ow without introducing pressure oscillations.
97
Chapter 6
Mesh Adaptation
98
6.1 Introduction
The dimensions of some of the geometric features in an LC device may be very
small compared to the overall size of the device. For example, the bistable LC device
modelled in chapter 8, contains three dimensional posts with corners that are rounded
to correspond to arcs with radii in the order of tens of nanometres, whereas the
thickness of the cell is several microns. Similarly, spatial variations in the orientation
of the director eld can be gradual throughout most of a device, but very high in
the vicinity of defects or aligning surfaces. In the Landau-de Gennes theory this
results in a Q-tensor eld with a low gradient throughout most of a device and a
high gradient localised near regions of large distortions. Typically the diameters of
defect cores are, depending of the exact values of the material parameters an the
temperature, in the order of tens of nanometres or less. Often it is exactly these
small scale structural features and defects or disclinations in the director eld that
are of interest. Consequently the spatial discretisation should be suciently accurate
in these regions in order to describe the geometry and to capture the variations of
the Q-tensor eld.
Accurate representation of small scale geometrical features relies on the nite
element mesh provided by the user. The density of this mesh should be suciently
high in these regions in order to properly describe the geometry. In this work the
commercial GiD [111] program is used in the mesh generation. However, the regions
where the Q-tensor varies rapidly are not xed and defect movement is possible during
the operation of a device. Instead of having a dense mesh throughout the whole
structure, it is often more ecient (especially in three dimensions) to increase the
mesh density locally in regions of rapid distortions of the Q-tensor and decrease it in
regions of slowly varying Q during the simulation. This is known as mesh adaptation.
A mesh adaptation algorithm for three dimensional tetrahedral meshes has been
implemented to be used in conjunction with the nite elements discretisation of the
99
Landau-de Gennes theory described in chapter 5. This algorithm performs mesh
renement based on user specied criteria in regions where the accuracy of the inter-
polation is considered insucient for describing the Q-tensor eld. A brief overview
of nite element mesh adaptation is given in section 6.2. Then, in section 6.3, the al-
gorithm implemented as part of this work is described and example results are shown
in section 6.4. An alternative way of adapting the accuracy of the interpolation is
described and results for a reduced one dimensional problem are presented in section
6.5. Finally, possible future developments are suggested in section 6.6.
6.2 Mesh Adaptation
In general, a mesh adaptation algorithm consists of two stages: (1) Assessment of
the local error in a trial solution and (2) adaptation of the spatial discretisation to
improve the interpolation of the solution. After this, a new solution can obtained on
the improved mesh.
6.2.1 Assessment of the Error
In the so-called a posteriori error analysis a previously obtained solution is analysed
in order to nd regions in the nite element mesh where the accuracy of the inter-
polation should be improved for increased accuracy and can be worsened for higher
computational eciency. The error assessment stage can in general be classied either
as error estimation or error indication [112].
The error estimation method is based on dening an approximation of an error
measure within each element as the norm:
[[ e
i
[[=[[ u
i
u
i
[[, (6.1)
where e is the error within element i, u
i
is the approximated solution and u
i
, the
100
exact solution. In most cases the exact solution u is not known, but in general it
is possible to provide a local estimate which is more accurate than u, so that an
approximation of the the error can be calculated. This estimate can for example be
formed by recovering a smoothed solution over a patch of elements using interpolation
functions of higher order than that used for u or on a ner mesh [100] .
Error indicators are based on heuristic considerations where a readily available
quantity, specic to the problem at hand, is chosen as an error indicator [112]. This
can for example be a gradient of the sought solution or some other physics-based
quantity.
In this work two dierent error indicators are considered. Firstly, the free energy
within each tetrahedron can be calculated, and elements where the total energy is
above some threshold value are chosen for renement [10]. A second, simpler approach
considers only the value of the scalar order parameter. Elements that contain regions
where the order parameter is outside some user specied range of values are chosen
for renement. In practise, the performance of the two error indicators is found to be
identical, provided the threshold values are chosen appropriately.
6.2.2 Adapting the Spatial Discretisation
Dierent methods for changing the interpolation exist. Three general schemes for
adapting the spatial discretisation can be classied: The h, p and r-methods (see e.g.
[100, 113, 114, 115] and references therein). In the h-method, the number of nodes
is locally changed. This can be achieved by splitting or recombination of existing
elements or by complete or partial re-meshing of the domain. In the p-method the
order of the interpolation polynomials is locally changed. Use of hierarchical elements
allows for addition or removal of higher order polynomials without changing the shape
functions of the lower order interpolants. In the r-method only the nodal positions
are relocated without changing the number of elements or the order of interpolation
101
functions. The advantage of this method is that the computational load remains
constant throughout the simulation, but often an additional system of equations needs
to be solved for determining the new node locations. Dierent combinations of these
three are also possible. In this work, the h-method is implemented in three dimensions
and a simple one dimensional test of the p-method is presented.
Local h-renement can be achieved in various ways, but the resulting mesh must
be conforming (i.e. no hanging nodes may exist), and the mesh quality should not
degrade as a result of successive renements. A tetrahedral mesh is said to be of
good quality when the elements are (nearly) equilateral. Low quality meshes may
interpolate poorly and the condition of the stiness matrix tends to be worsened
[116, 117].
It is possible to obtain an improved mesh by complete remeshing the domain of
interest while ensuring that the new mesh density is appropriately changed from the
previous mesh. However, in three dimensions this process may be computationally
too expensive. Furthermore, programming a three dimensional mesh generator is
no easy task. Instead, the density of the existing mesh may be changed locally by
insertion of new nodes or removal of existing ones.
In [118, 119], renement of tetrahedral meshes by bisection of a single element
edge has been described. Provided the edge to be bisected is chosen appropriately,
a degradation of the mesh quality is bounded below the initial mesh by a positive
constant. An alternative approach, taken here, is to subdivide elements selected for
renement into eight sub tetrahedrons. This is a generalisation of a two dimensional
redgreen renement for triangular meshes (see e.g. [120]) into three dimensions
[121, 122]. The elements selected for renement during the error estimation stage are
termed red, whereas transitional green elements need to be rened to ensure mesh
conformity. Figures 6.1 (a)(f) show the possible ways an unrened tetrahedron ,
g. 6.1 (a), may be divided. For the red elements, g. 6.1 (b), new nodes are added
102
at the mid sides of each edge resulting in a subdivision into eight smaller tetrahedra.
Additionally, if an element shares more than three edges with previously selected red
tetrahedra it is included in the list of red elements. However, if an element shares
three or fewer edges with the red tetrahedra (but at least one), dierent subdivision
possibilities exist: These are the various green elements, shown in gures 6.1 (c)-(f).
A
B
C
D
A
B
C
D
ab
ac
bc
ad
cd
bd
(a) Unrened tetrahedron. (b) Red
A
B
C
D
ab
A
B
C
D
ab
ac
(c) Green1 (d) Green2a
A
B
C
D
ab
cd
A
B
C
D
ab
bc
ac
(e) Green2b (f) Green3
Figure 6.1: Element renement by the red-green method. Bisected edges are drawn
in bold. Original nodes are labelled with capital letters whereas new nodes resulting
from edge bisection are labelled using lower case letters.
103
6.3 Overview of the Mesh Adaption Algorithm
Mesh adaptation algorithms that include both mesh renement and de-renement
sometimes employ special tree-like data structures to represent the hierarchy of rened
and unrened elements in a mesh and use recursive algorithms in the renement of
neighbouring elements, e.g. [120, 123, 124]. However, the algorithm developed here is
required to work with the mesh represented by simple array data structures, as this
is the format used for the nite element program described in chapter 5. A benet
of this is that the algorithm developed here is general and can be included in other
nite element programs with only small modications to the code.
The mesh adaption algorithm works by starting the renement process from a
copy of the initial user created mesh, making explicit de-renement unnecessary and
thus reducing the complexity of the algorithm. Errors are estimated on a mesh from a
previous solution, which may or may not already be rened. Elements in the original
mesh that contain regions of high error are selected for renement. This process is
repeated until no more renable elements are found, or for a user dened number of
iterations. The steps taken in each renement iteration are listed below, and explained
in more detail.
1. Choose renable elements in mesh.
2. Expand region(s) of renement if necessary.
3. Identify green elements.
4. Identify red and green surface elements.
5. Create new nodes and new elements.
6. Remove old elements chosen for renement.
7. Interpolate Q-tensor eld onto new mesh.
104
8. Repeat from step 1 or exit renement algorithm.
1. A list of red tetrahedra is constructed. Two dierent criteria that can be
used either separately or in combination for nding these elements are implemented:
Firstly, the total free energy of the LC material is calculated within each element.
The free energy density is higher in regions with large distortions in the Q-tensor
eld, such as in the vicinity of defects. If the integral of this energy density over the
volume of an element is above some user dened threshold, the element is marked as
renable. Secondly, elements that contain nodes from the previous result where the
scalar order parameter is outside a user dened range can be marked for renement.
2. It is often necessary to include elements that were not selected in step 1 to the
list of renable elements. This may be due to two reasons: Sometimes an element
not previously marked red may be neighbouring several red elements (it shares four
or more of its edges with the elements already in the list of red elements). In this
case that element is also added to the list of red tetrahedra. When a structure with
periodic boundaries is simulated, it may be necessary to rene a region near one of the
boundaries. The periodicity must be maintained and it is then necessary to extend
the region of red elements to the opposite side of the mesh.
3. The tetrahedral elements of the mesh can be subdivided in dierent ways
depending on how many of its edges are bisected. In order to ensure conformity,
transitional green elements must also be created by subdivision into two or three
smaller tetrahedra. At this stage, lists of green tetrahedra are created depending on
the number of edges shared with any red elements selected in steps 1 and 2.
4. Two-dimensional triangular elements are used to represent alignment surfaces.
These must also to be rened when a red or green tetrahedron is located at the
surface. Red and green triangles are identied depending on the number of edges to
be bisected. Red triangles are divided into four and green triangles into two smaller
triangles.
105
5. Edge elements consisting of two nodes are created from the lists of red and green
tetrahedra. New node coordinates located at the centres of each edge are created.
Then, new two and three dimensional elements are created by dividing the red and
green triangles and tetrahedra.
6. All the red and green elements are removed from the mesh data structure and
are replaced by the newly formed smaller elements. This is necessary in order to
avoid overlapping elements.
7. After the new mesh is created, variables from the previous result are interpo-
lated onto the new mesh. The Q-tensor eld is interpolated in terms of (, , ,
1
,
2
),
where , and are Euler angles of the eigenvectors and
1
and
2
of the eigenval-
ues of the Q-tensor. The reason for performing the interpolation in terms of these
derived values instead of the actual Q-tensor components used in the calculations
is that the physical meaning of direction and degree of order are maintained. Figure
6.2 shows the eect of interpolation of the individual Q-tensor components within a
one dimensional linear element extending from x = 0 to x = 100. The eigenvalues
resulting from interpolation of the Q-tensor components are plotted between the two
nodes. The eigenvalues of the tensor are of equal magnitudes at both of the nodes,
but the orientation of the director changes by an arbitrary angle (B-A) through the
element. The interpolated Q-tensor at x = 50 then appears to be biaxial and with a
reduced order parameter.
7. Finally, the newly created mesh may be either further rened by repeating
steps 1 to 6, or the mesh adaptation algorithm may be exited and the simulation can
be continued using the new adapted mesh.
106
Figure 6.2: Example of error introduced by linear interpolation of the components of
a Q-tensor eld representing a rotation of the director eld of a constant order. Black
dots represent the original nodes and gray dots the new added node.
6.4 Example Defect Movement in a Conned
Nematic Liquid Crystal Droplet
The switching dynamics of a spherical liquid crystal droplet was used in the testing
and development of the mesh adaptation algorithm. The simulated structure consists
of a spherical liquid crystal region of 1m diameter immersed in a cube of solid
isotropic dielectric material. The anchoring of the LC material is assumed planar
degenerate, resulting in a pair of point defects located at opposing sides of the sphere.
A slight asymmetry is introduced by scaling two of the dimensions of the structure
by a few percent in order to ensure the existence of a unique LC conguration that
minimises the total free energy. Electrodes are placed at the top and bottom surfaces
of the cube containing the LC sphere. A part of the initial unrened mesh for the
structure is shown in gure 6.3. The size of the initial mesh is 30748 tetrahedra and
5717 nodes.
The mesh adaptation algorithm is chosen to perform three renement iterations
every seven time steps on the initial mesh based on the value of the scalar order
107
parameter. Renement of a tetrahedron is performed when the value of the order
parameter within that element is below 75%, 30% and 1.5% of the equilibrium order
parameter S
0
. Typically, the resulting meshes consist of approximately 50000 tetra-
hedra and 9000 nodes. Results showing the director eld during the switching process
are shown with the corresponding meshes in gures 6.4 (a) (f). After the applied
potential is removed, the director eld relaxes back to the inital conguration shown
in gure 6.4 (a) due to the slight asymmetry of the structure.
Figure 6.3: Partial 3-Dimensional view of initial unrened mesh for LC droplet inside
a cube of xed isotropic dielectric material. Approximately a quarter of the dielectric
region (coloured white) and half of the liquid crystal (coloured grey) are shown.
6.5 Hierarchical p-Renement
An alternative to the h-method implemented in three dimensions is the p-method,
where the order of the interpolation functions is increased locally to improve the
accuracy. One way of doing this is by use of hierarchical elements [100]. These are
higher order polynomials that can be added to elements without eecting the lower
order shape functions already present.
108
a b
c d
e f
Figure 6.4: (a), (c), (d) 2-Dimensional slices through the centre of a nematic droplet
during switching by an external electric eld. Director colour indicates scalar order
parameter and background electric potential. (b), (d), (e) 3-Dimensional views of
corresponding meshes.
109
Using the hierarchical approach, the discretised approximation of function u is
written in each element as the sum:
u
n

i=1
u
i
Ni u
1
N
1
+ u
2
N
2
+ u
3
N
3
+ u
4
N
4
+ . . . u
n
N
n
, (6.2)
where u
i
are the discretised values of u and N
i
the corresponding spatial interpolation
functions or shape functions. In a one dimensional system i = 1, 2 correspond to the
nodal degrees of freedom, whereas i > 2 correspond to higher order internal (bubble)
degrees of freedom.
Figure 6.5 (a) shows second, third and fourth order one dimensional hierarchical
shape functions plotted against the local element coordinate r. The superposition of
standard linear elements and a second order hierarchical element is shown in gure
6.5 (b).
0 0.2 0.4 0.6 0.8 1
0
0.5
1
N
3
0 0.2 0.4 0.6 0.8 1
1
0
1
N
4
0 0.2 0.4 0.6 0.8 1
1
0
1
N
5
Local Coordinate, r
0 0.2 0.4 0.6 0.8 1
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
Local Coordinate, r
D
i
s
p
l
a
c
e
m
e
n
t
u
1
u
3
u
2
Linear
Linear + O2 hierarchical
(a) (b)
Figure 6.5: (a) Second, third and fourth order hierarchical shape functions for a one
dimensional nite elements implementation. (b) Example of superposition of rst
and second order hierarchical element shape functions. Linear element (dashed line)
is p-rened by the addition of a second order (solid line) shape function.
In a single dimension, the shape functions can be written as functions of the local
110
coordinate r ranging from 0 to 1 as:
N
1
= (1 r)
N
2
= r
N
3
= 4(1 r)r
N
4
=
36

3
(1 r)(1/2 r)r
N
5
= 81(1 r)(1/3 r)(2/3 r)r
In order to test the algorithm, a one dimensional nite elements discretisation of
the equations of the Landau-de Gennes theory using hierarchical elements has been
written. The convergence of this interpolation scheme was studied for a test case
where the director is xed homeotropic on one surface of a thin cell and planar on
the other. No initial tilt bias is given, so that a region of melting from horizontal to
vertical orientation of the director occurs at the centre of the cell. Although no real
defects can be considered to exist in a one dimensional geometry, the conguration
described here corresponds to the director and order parameter prole through the
centre of a
1
2
defect in two dimensions, as shown in gure 6.6 (a). The resulting
eigenvalues of the Q-tensor are plotted in gure 6.6 (b). The thickness of the cell is
taken as 0.1 m., a single elastic constant approximation with K = 5pN/m
2
is used
and the thermotropic coecients are for the 5CB LC material at (T T

) = 4

K
(see appendix A).
The mesh density is uniform throughout the domain but the number of elements
is varied, i.e. no local h renement is considered. The convergence of the scheme
using dierent orders of interpolation functions can be seen in gure 6.7 (a), where
the free energy of the system is plotted as a function of the element size. It can be
seen that adding the third order shape functions, O3, improves the accuracy of the
scheme considerably more than the second and fourth order functions, O2 and O4.
111
0 0.02 0.04 0.06 0.08 0.1
0.4
0.2
0
0.2
0.4
0.6
0.8
Z / m
E
i
g
e
n
v
a
l
u
e
s

z
(a) (b)
Figure 6.6: (a)
1
2
defect in two dimensions (left) and the one dimensional direc-
tor prole through the centre (right). (b) Eigenvalues of the Q-tensor in the one
dimensional case plotted against the z dimension.
This is due to the fact that both the solution (see eigenvalues
x
and
z
in gure
6.6 (b)) and the third order functions are odd functions in the spatial coordinate z,
whereas the second and fourth order polynomials are even.
In this test the p-renement is not local. That is, all the elements in the mesh
contain the same number of degrees of freedom. However, only a fraction of the
higher order degrees of freedom are in fact needed to describe the solution. This can
be seen in gure 6.7 (b), where the eective number of degrees of freedom (degrees
of freedom with displacement magnitudes larger than 10
6
) are plotted against the
element size. The eective higher order degrees of freedom are concentrated at the
centre of the structure where the gradient of the solution is high (see gure 6.8).
This means that in a two or three dimensional implementation, where eciency is
more important, higher order polynomials only need to be added locally to elements
containing defects.
6.6 Discussion
A three dimensional mesh adaptation algorithm has been developed and implemented.
The algorithm performs local mesh h-renement in regions selected using an empirical
112
error indicator, making modelling of three dimensional defect dynamics feasible on a
standard PC workstation.
The performance of a hierarchical p-renement scheme was tested in a simplied
one dimensional case. A three dimensional implementation of the p-renement scheme
is more complicated than the simple one dimensional described here. This is because
higher order degrees of freedom must be assigned, in addition to the internal element
volumes, also to edges and faces separating neighbouring elements. Then, for exam-
ple in the case of a tetrahedron, addition of a higher order hierarchical polynomial
introduces a total of 11 new degrees of freedom (four faces, six edges and one volume).
Care must be taken with the ordering of the element node numbering in neighbouring
elements to ensure continuity of the higher order face and edge polynomials. A full
three dimensional hp-renement scheme is left as future work.
In this work it is assumed that any solid surface-liquid crystal interfaces are static
and do not change during the simulation, so that the initial meshing should satisfy the
requirements of mesh density for proper description of the geometry of the LC device.
This is true in the case of most optoelectronic devices. However, nematic liquid
crystals nd new applications as solvents for microemulsions and particle dispersions,
in e.g. biomolecular sensors [1] or in the self-assembly of crystal structures [2]. The
LC material interacts with the immersed nano- or micro-scale particles aecting their
position and orientation due to the elastic forces of the director eld, so that the LC-
particle interfaces can no longer be considered static. Moving boundaries are possible
using the nite elements method, and are in fact extensively used e.g. in nite
elements models for structural mechanics [100] or Stefan problems [115] (a problem
where a phase boundary can move with time). However, as mentioned before, mesh
generation and remeshing is a cumbersome task, especially when a good quality mesh
without inverted or degenerate elements is needed. An alternative, more recently
developed method could be extending the nite element method with discontinuous
113
elements using the XFEM method [125]. In this method, moving discontinuities
are represented by additional discontinuous shape functions superpositioned on the
underlying standard nite element mesh eliminating the need for mesh adaption. The
XFEM method can be added on top of existing nite element code, and has been used
in e.g simulation of elastic fracture mechanics, multi-phase ow and representation of
microstructures [125, 126, 127].
10
4
10
3
10
2
0.65
0.7
0.75
0.8
0.85
0.9
0.95
1
Element Size / m.
F
r
e
e

E
n
e
r
g
y

[
A
r
b
i
t
r
a
r
y

U
n
i
t
s
]
O1
O1+O2
O1+O2+O3
O1+O2+O3+O4
10
4
10
3
10
2
0
100
200
300
400
500
600
700
Element Size / m.
E
f
f
e
c
t
i
v
e

N
u
m
b
e
r

o
f

D
e
g
r
e
e
s

o
f

F
r
e
e
d
o
m

O1
O1+O2
O1+O2+O3
O1+O2+O3+O4
(a) (b)
Figure 6.7: Comparison between results obtained using hierarchical elements of dif-
ferent order. (a) Total free energy as a function of element size. (b) The eective
number of degrees of freedom as a function of element size
0 0.02 0.04 0.06 0.08 0.1
0
0.02
0.04
0.06
0.08
0.1
Z / m
M
a
g
n
i
t
u
d
e
u
3
u
4
u
5
Figure 6.8: Magnitudes of higher order hierarchical degrees of freedom as a function
of the z-dimension. The number of 1-D elements is 50, resulting in an element size of
2 nm.
114
Chapter 7
Validation and Examples
115
7.1 Introduction
In this chapter, examples of results obtained using the Q-tensor LC modelling software
developed for this work are presented. When possible, these are compared with
previously published work or with results obtained using other modelling methods.
First, defect-free cases where the elastic distortion energy dominates and the
Oseen-Frank theory is expected to give similar results to the Landau-de Gennes the-
ory are compared. Then, cases where order variations and defects play an important
role are considered. Finally, results for a zenithally bistable device, modelled in three
dimensions for the rst time, are presented.
7.2 Three Elastic Constant Formulation
The dynamic three elastic coecient formulation on the Landau-de Gennes energy is
validated by simulating the switching dynamics of a twisted nematic cell and com-
paring the results with predictions obtained using an established nite elements im-
plementation of the Oseen-Frank energy developed earlier at UCL [98]. Material
parameters for the 5CB LC material are used (see appendix A).
The cell thickness is chosen as 1 m. The anchoring is strong on both surfaces
with 5

pre tilt and 90

twist through the cell. Cases with weak anchoring in the two
theories are compared in chapter 4. Starting from uniform director congurations
at time = 0, a 2V potential is applied across the cells for a duration of 3 ms, after
which the director elds are allowed to relax for a further 7 ms. The tilt angles at
z = 0.5m are recorded and are plotted in gure (7.1).
The results show good agreement with only small observed dierences. These can
be attributed to order parameter variations that occur near aligning surfaces where
the elastic distortion is high and to dierences in the implementation of the two
algorithms.
116
0 2 4 6 8 10
0
20
40
60
80
100
Time [ms]
T
i
l
t

[
d
e
g
r
e
e
s
]
OF
LdG
Figure 7.1: Comparison of tilt angles at z = 0.5m as a function of time using the
Oseen-Frank (dashed line) and the Landau-de Gennes (solid line) theories.
7.3 Switching Dynamics of a TN-Cell, with Back
ow
When a large holding voltage is removed from a twisted nematic cell, an optical bounce
in the transmitted light can be observed. The reason for this has been shown long
ago to be the director at the mid plane of the cell momentarily tipping over due to
shear ow, also known as back ow, of the LC material [128, 129].
The dynamics of a one micron twisted nematic cell with 5 degrees pre-tilt is
simulated with and without taking into account the eect of ow of the LC material.
The anchoring is assumed strong on both surfaces and the material parameters for
the 5CB liquid crystal material are used (see appendix A).
A 3V potential dierence is applied across the cell for the duration of 2ms., after
which the potential is removed. The mid plane tilt angle is recorded and plotted
versus time in gure 7.2.
117
0 2 4 6 8 10
0
20
40
60
80
100
Time [ms]
M
i
d
p
l
a
n
e

T
i
l
t

A
n
g
l
e

[
D
e
g
r
e
e
s
]
No Flow
Flow
Figure 7.2: Switching dynamics of a twisted nematic cell, with and without ow of
the LC material.
7.4 Defect Dynamics
The dynamics of defects are validated by studying the annihilation of a
1
2
line de-
fect pair. This has previously been examined theoretically in [12, 63, 11], using two
dimensional discretisations. In [12] and [11], the process is modelled using nite dier-
ences and nite elements implementations of the Qian-Sheng equations respectively.
In [63], a nite dierences implementation of the Berris-Edwards equations is used.
A mesh of 4004400 nm dimensions with periodic boundary conditions for the
(x, z)planes at y = 0 and y = 4nm is used. This is comparable to a 2D discretisation
where the defect lines are assumed to extend to innity in the y-dimension. The
material parameters used are for the MBBA LC material (see appendix A).
Two distinct initial director conguration are considered: (a) Starting from a di-
rector conguration where the tilt angle is set to
a
(x, z) =
1
2
_
tan
1
_
z
xd
_
tan
_
z
x+d
__
,
and (b) starting from the initial conguration
b
(x, z) =
a
(x, z) +

2
. In both (a) and
(b) the director is in the (x, z)plane resulting in zero twist throughout the cell. The
coecient d is the distance between the defects and the centre of the cell, d = 50nm
is used. Figures 7.3 (a) and (b) show the initial director elds for the two cases.
Dynamic simulations are performed both with and without the eect of ow of the
118
LC material. The positions of the defects are recorded at each time step by nding
the locations of the mesh nodes that correspond to minima in the order parameter.
The variation of defect positions with respect to time can be seen plotted in gure
7.4, while the resulting ow elds at time = 20m are shown in 7.3 (c) and (d). The
0.2 0.1 0 0.1 0.2
0.2
0.15
0.1
0.05
0
0.05
0.1
0.15
0.2
x [m]
z

[

m
]
0.2 0.1 0 0.1 0.2
0.2
0.15
0.1
0.05
0
0.05
0.1
0.15
0.2
x [m]
z

[

m
]
(a) (b)
0.2 0.1 0 0.1 0.2
0.2
0.15
0.1
0.05
0
0.05
0.1
0.15
0.2
x [m]
z

[

m
]
0.2 0.1 0 0.1 0.2
0.2
0.15
0.1
0.05
0
0.05
0.1
0.15
0.2
x [m]
z

[

m
]
(c) (d)
Figure 7.3: The two initial director congurations for the defect annihilation cases
(a) and (b), and the corresponding ow solutions (c) and (d) at time = 20 s.
eect of including the ow is to speed up the defect movement, with the positive
defect accelerated more than the negative one. When the eect of ow is ignored the
two defects move at the same speeds, yielding in identical results in both cases (a)
and (b).
The ow eld is found to be sensitive to both the defect separation as well as
the spatial discretisation. Nevertheless, good agreement is found between the results
119
0 0.01 0.02 0.03 0.04 0.05 0.06
0.06
0.04
0.02
0
0.02
0.04
0.06
Time [ms]
X

[

m
]
(a) and (b), no flow
(a)
(b)

+
Figure 7.4: Defect positions with respect to time for the two initial congurations,
with and without ow. In both cases when ow is ignored, identical results are
obtained. The solid line represents the position of the positive defect and the dashed
line the position of the negative defect.
obtained here and those published earlier.
120
7.5 Defect Loops in the Zenithally Bistable Device
The work presented in this section shows a more substantial example of the mod-
elling capabilities of the tools presented in the earlier chapters: A periodic grating
structure known as the Zenithally Bistable Device (ZBD) is investigated. The device
has previously been modelled considering only two dimensions [130, 131], but here
results from three dimensional analysis are presented.
Conventional liquid crystal devices are usually monostable, that is, the liquid
crystal director eld always relaxes to the same conguration after applied voltages
are removed. In contrast, bistable LC devices have two distinct stable congurations
or states to which the director eld may relax, and in which they remain without
applied holding voltages. Advantages of bistability include lower power consumption
and the possibility of passive addressing of high resolution LC devices.
Stable states of the director eld correspond to minima in the free energy of the
LC material. In monostable devices only one minimum is used in the operation of the
device, whereas in bi- and multistable devices two or more local minima separated by
barriers of higher free energy can be reached.
Bistability in nematic LC devices can be achieved in a number of ways including
the use of surface anchoring exhibiting bistability [134, 135, 136, 69], non-uniform
surface alignment patterns [137, 138] or surfaces shaped as two- or three-dimensional
micropatterns [19, 20, 130, 139], as is the case with the ZBD .
In the ZBD, the two states are knownas the continuous (C state) and the dis-
continuous or defect states (D state). In the C state the director eld undergoes
continuous distortions whereas the D state is characterised by the presence of
1
2
defect line pairs running along the peaks and troughs of the grating structure (the
positive defect along the troughs and the negative along the peaks).
Previously, simulations of the structure have been carried in two dimensions [130,
131]. The rst of these [130] shows the switching process, back and forth, between the
121
two stable states under several simplifying assumptions; strong anchoring, a single
elastic constant approximation and a negligible dielectric anisotropy. The second
study [131] drops these assumptions, but concentrates on the defect movement during
the annihilation process from the D to the C state. Switching between the stable states
is controlled by the sign of the applied voltage, via the exoelectric eect.
In two dimensional cases the grating is assumed to extend to innity. However,
in reality the lengths of the gratings are nite and a 180 degree shift in the grating
structure has been found experimentally to stabilise the defect loops that form [132,
133]. The grating is now a three-dimensional structure that contains slips. The
eect of the slip region on the static defect structures has been modelled in three
dimensions and the results for this are presented next. A more comprehensive analysis
taking into account the time dynamics is necessary in order to study the role of the
slips on the switching dynamics and the stabilising eect they have on the defect
loops. This work is currently under way and results will be reported elsewhere.
The ZBD Grating Prole in Three Dimensions
In two dimensions, the surface prole has been previously represented in [131] using
the function:
Z(x) =
H
2
sin
_
2x
P
x
+ sin
2x
P
x
_
, (7.1)
where P
x
is the grating pitch in the xdirection, H is the grating height and is a
scalar coecient used for determining the asymmetry of the grating prole. Figures
(7.5) (a) and (b) show the two dimensional director elds for the C and D states for
a grating structure described by expression (7.1), with P
x
= 1m, H = 0.65m and
= 0.5. In three dimensions the surface prole is also a function of the ycoordinate,
122
(a) (b)
Figure 7.5: The continuous (a) and discontinuous (b) states found in the two dimen-
sional representation of the ZBD grating structure.
123
and is here written as:
Z(x, y) = H
_

1
(y) Z
1
(x) +
2
(y) Z
2
(x) + h
3
(y)
_
, (7.2)
where
Z
1
(x) =
1
2
_
1 sin
_
2x
P
x
+ sin
2x
P
x
__
,
Z
2
(x) =
1
2
_
1 sin
_
2x
P
x
+ + sin
_
2x
P
x
+
___
,

1
(y) =
_
1 + exp
__
y +
w
2
_
s
__
1
, (7.3)

2
(y) = 1
_
1 + exp
__
y
w
2
_
s
__
1
,

3
(y) = 1
_

1
(y) +
2
(y)
_
.
In equations (7.2) and (7.3) Z
1
and Z
2
describe the the two grating proles in the
x-direction. These are essentially the same as in (7.1), but the additional parameter
determines the phase dierence between the two gratings. The functions
1
,
2
and
3
, based on sigmoid functions, are used to specify the surface prole in the y-
direction. The parameter s determines the steepness of the transition from a grating
to the slip region with larger value of s resulting in a more rapid transition, and w
is the width of the slip. Finally, h and H determine the relative height of the slip
region and the heights of the grating ridges respectively.
Three dierent grating proles with dierent slip heights are considered. In all
cases H = 0.65m, P
x
= 1m, = 0.5, = 180

, s = 20 and w = 0.5m are used,

but h is chosen as 0, 0.5 or 1. The resulting surface proles are plotted in gures (7.6)
(a), (b) and (c). The cell gap is chosen as 2.5 m in each case and periodic boundary
conditions are enforced along the (y, z)faces and Neumann boundaries along the
(x, z)faces. The anchoring on all alignment surfaces is homeotropic.
124
1
0.5
0
0.5
1
0
0.5
1
0.2
0.4
0.6
Y [ m]
X [ m]
Z

[

m
]
1
0.5
0
0.5
1
0
0.5
1
0.2
0.4
0.6
Y [ m]
X [ m]
Z

[

m
]
1
0.5
0
0.5
1
0
0.5
1
0.2
0.4
0.6
Y [ m]
X [ m]
Z

[

m
]
(a) (b) (c)
Figure 7.6: Three dierent surface proles for the ZBD structure, with the height of
the slip region set to 0, 0.5 and 1 times the ridge height in (a), (b) and (c) respectively.
Modelling and Results
For simplicity, a single elastic coecient approximation with K = 15pN is assumed.
For reasons of computational eciency the thermotropic coecients are set to A =
0Nm

2, B = 0.64 10
6
Nm
2
and C = 0.35 10
6
Nm

2, resulting in slightly larger

defect core sizes than when using experimentally measured values. Since the emphasis
here is on the defect structures and not the switching between between the two states,
the eect of electric elds is not considered.
In order to model the defect state of the device, the initial director eld is set
horizontal along the xdirection within the troughs. The LC is then allowed to relax
to the nearest stable state, which in this case is the D state. The C state can be
obtained in a similar fashion by starting from a vertical director prole within the
troughs.
At a distance from the slip region, the director eld is contained in the (x, z)plane
as shown in gures (7.5) (a) and (b). Closer to the slip, the director twists into the
ydirection in order to satisfy the homeotropic boundary condition imposed by the
vertical surfaces around the slip. Iso-surfaces of reduced order parameter due to the

1
2
defect pairs are shown in gures (7.7)(a), (b) and (c) for the three surface proles.
Closed defect loops are formed due to a continuous transition from positive to negative
defect through a twisting of the director parallel to the axis of the defect line (marked
with circles in the gures). The negative defect line is pinned to the convexly shaped
125
portions of the surface whereas the positive one follows the concave portions. The
strength of the LC anchoring to the grating aects the distance between the surface
and the defect line. Weaker anchoring allows the defect closer to the surface whereas
stronger anchoring expels the defect further into the bulk of the LC.
Further study of the ZBD geometry with an emphasis on the slip region is planned.
In particular, the role of the slip region as a possible defect nucleation site in the
switching process will be investigated.
7.6 Discussion and Conclusions
Results obtained using the modelling tools developed for this work have been pre-
sented. These were compared to previously published data or to results obtained using
other established methods in order to verify the correctness of the implementation.
The process of verication was started with simple cases that take into account only
a few LC characteristics at a time and then progressed to more complex situations.
First, defect free cases where the elastic distortions dominate were considered
in order to validate the response to electric elds and the three elastic coecient
formulation. This was then taken further by additionally solving for the ow of the
LC material and observing the induced backow after the release of a holding voltage.
Then, the dynamics of pair annihilating half integer defect lines were modelled.
This was done twice, rst taking into account the ow of the LC and then without the
ow. As expected, including the eect of ow favoured the movement of the positive
defect, whereas when ignoring it the rate of movement of both defects was equal.
Finally, a larger problem was considered in order to demonstrate the scope of the
type of problems that can be tackled using the modelling software: The static defect
line congurations in the slip region separating the ends of grating structures in a
Zenithally Bistable Device was modelled in three dimensions. It is possible that this
126
region plays an important role in the switching dynamics of the device and further
investigation is currently under way.
127
Iso-surfaces of reduced order Iso-surfaces of reduced order
(a) (b)
Iso-surfaces of reduced order
(c)
Figure 7.7: Iso-surfaces of reduced order parameter showing the locations of the defect
lines. Circles are drawn to indicate the regions of the
1
2
defect transitions.
128
Chapter 8
Modelling of the Post Aligned
Bistable Nematic Liquid Crystal
Structure
129
8.1 Introduction
In this chapter the operation of a bistable device, the post aligned bistable nematic
(PABN) [140] liquid crystal device is modelled. This is another example of bistable
devices whose operation relies on a structured solid surface in contact with the LC
material (see section 7.5 for more information on bistable technologies).
Due to the geometry of the PABN structure, its operation cannot be fully de-
scribed in two dimensions. In addition, defect dynamics of the director eld is im-
portant in the switching process. For this reason, the 3D nite element discretisation
of the Landau-de Gennes free energy described earlier in this thesis is used to model
the dynamic behaviour of the device.
The device geometry is explained and previously published information is intro-
duced in section 8.2. The approach taken to modelling is explained in section 8.3 and
results are given starting from section 8.4.
8.2 Overwiew of the The PABN Device
The PABN device is a bistable liquid crystal device under development at the Hewlett-
Packard laboratories. The bistability of the PABN device is achieved by sandwiching
nematic LC material between two dierent surfaces. One of the bounding surfaces
contains an array or grating of microscopic posts, whereas the other surface is at.
The anchoring on the at surface (called from now on the top surface) is homeotropic.
The bottom surface, including the surfaces of the posts, is untreated and imposes
planar degenerate anchoring on the director. The result of this is that two distinct
stable director congurations exist. Between crossed polarisers, one of these appers
bright and the other dark [20].
The posts may be fabricated of photoresist on glass surfaces using photolitographic
techniques, or directly of the substrate itself, which may e.g. be a exible plastic [20].
130
Various post shapes and sizes are reported to be possible, with dimensions ranging
from 0.13m and cross sectional shapes including circles, ovals, squares and diamond
shapes. The distances between the posts and the cell gaps are also reported to be of
similar magnitudes [140].
Previous theoretical predictions of the two stable states obtained using the Oseen-
Frank theory in [19, 20, 140, 21] suggest that distinct director congurations with
dierent levels of tilt angle exist. These are known as the planar and the tilted states.
The predicted director elds in [19, 20, 140] suggest that the planar state is char-
acterized by a pair of
1
2
defect lines along the vertical edges of the posts. It is
suggested that a balance between the energies of the defects and the at top surfaces
of the posts result in the stability of the planar state. The tilted state is argued to
be stable due to the absence of the defect lines of high energy. This argument is
supported by experimental evidence of the planar state becoming unstable when the
height of the post is increased suciently (resulting in longer line defects of higher
total energy) with respect to the cell gap.
More recently, in [21], four distinct stable congurations of the director eld were
modelled. None of these states corresponds to the previously suggested planar states,
but the tilted states were topologically identical. The dierence between the models
is that in [21], the director eld is xed along the edges of the posts, whereas in the
earlier publications this is not the case.
8.3 Modelling the PABN Device
Before the operation of the full device is modelled, a single corner of a single post is
considered. This is useful, since as will be shown later, the director congurations
found around the single corner are found to be essential for the operation of the
complete structure.
131
The material parameters used in the modelling are as follows: The single elastic
constant approximation K = K
11
= K
22
= K
33
= 7pN was used, resulting in L
1

3.47 10
12
. Thermotropic coecients for the 5CB material at 4

K below the
nematic-isotropic transition (see appendix A) and the modied coecients (A =
0Nm
2
K
1
, B = 0.64 10
6
Nm
2
and C = 0.35 10
6
Nm
2
) were used. Both sets
of coecients were found to result in qualitatively identical results, but using the
modied parameters, the computational load is signicantly reduced. A material
with negative dielectric anisotropy with values

= 8 and = 3 is chosen. The

exoelectric polarisation is represented using an expression linear in the gradient of
the Q-tensor, which is the special case when the splay and bend coecients are equal
e
11
= e
33
=
3S
0
2
e (see section (2.5)). The value of e is chosen as 10 10
12
Cm
1
,
which is comparable to both experimentally measured values [29] and theoretical
predictions [30]. The anchoring on the bottom surface, including the surfaces of the
post, is assumed planar degenerate and the anchoring energy density is written as:
f
s
= a
s
Tr(Q
2
) + W( v
i
Q
ij
v
j
), (8.1)
where v is the local surface normal unit vector and the coecients a
s
and W have the
same meaning as described in section (4.4.1). The value of the anchoring coecient W
is chosen large enugh to prevent topological changes through breaking of anchoring.
It was found that W 510
4
J/m
2
is sucient. The value of a
s
is set to a
s
=
W
6S
0
.
The anchoring of the top surface is assumed strong homeotropic.
8.3.1 The Geometry of the Modelling Window
Two diererent modelling windows are needed, and can be seen in Fig. 8.1. Fig. 8.1a
shows a cell containing a full post in the periodic structure while the calculation cell
in Fig. 8.1b contains anly one corner (a quarter of the cross-section) of a post and a
132
fraction of the total height of the structure.
The grating structure consisting of microscopic posts is assumed periodic (al-
though it does not need to be [140]) allowing the modelling of a structure extending
to innity by considering a single cell with periodic boundary conditions. The external
dimensions of the modelling window are 1.21.23.05m, and the boundary condi-
tions on the (x, z) and (y, z) planes are periodic. For the separated corner structure
shown in gure 8.1 (b), the external boundary conditions are left free, corresponding
to Neumann boundaries in the single elastic coecient approximation. The base of
the structure, including the post consists of isotropic dielectric material. The corners
and edges of the post are rounded to a radius of 20 nm. The top surface of the base
(including the post and its sides) are LC-solid-surface-interfaces, where planar degen-
erate anchoring conditions are applied. Strong homeotropic anchoring is applied at
the top surface at z = 3.05m. Planar electrodes are placed at z = 0 and z = 3.05m.
In the actual device, some degree of asymmetry is introduced to the geometry in
order to ensure that a preferred alignment in the azimuthal direction exists [19, 20].
Here, this is achieved by the choice of the initial director eld orientation, so that
a main diagonal (x = y) can be identied along which on average the director is
aligned.
8.4 Modelling Results
8.4.1 A Topological Study of a Single Corner
First, the stable congurations for the single corner are modelled by minimising the
total free energy in the absence of electric elds. Three topologically distinct cong-
urations are found by starting the minimisation process from dierent initial director
congurations. These will be referred to as the horizontal, continuous vertical and
discontinuous vertical states, after the orientations and distortions of the director
133
(a) (b)
Figure 8.1: The geometries of the 3-D modelling windows (a) for the full device, and
(b) for the isolated corner.
elds found in the states. Furthermore, a defect state is modelled by minimising the
free energy in the presence of an externally applied electric eld.
The horizontal state is characterised by the director eld lying nearly parallel to
the bottom surface (in the (x, y) plane) of the modelling window. The director eld
bends in a continuous fashion aroud the corner. Figure 8.2a shows the director eld
on a slice in the (x, y) plane at z = 0.3m through the isolated corner structure.
In the continuous and discontinuous vertical congurations, the bulk xy-components
of the director eld is approximately perpendicular to those of the the horizontal state
(see Fig. 8.2b). However, the director eld can be described as owing over the corner,
rather than bending around it, so the z-components of the director eld is signicant
near the vertical surfaces of the corner. The dierence between the continuous and
discontinuous vertical states can be seen in gure 8.3a and b , where the director eld
is displayed on a vertical slice through the diagonal of the isolated corner structure,
the (x = y, z) plane. Defects in the director eld can be seen near the top and
bottom corners of the structure in the discontinuous vertical conguration, whereas
134
(a) Horizontal Conguration (b) Continuous Vertical Conguration
Figure 8.2: Director proles for the horizontal (a) and continuous vertical (b) states
on a regular grid along the (x, y) plane through the centre of the isolated corner
structure at z = 0.3m. The discontinuous vertical state is not shown, as it appears
nearly identical to the continuous vertical state from this point of view.
in the continuous vertical conguration these are not present.
(a) Continuous Vertical (b) Discontinuous Vertical
Figure 8.3: The director eld on a regular grid along the diagonal (x = y, z) plane
through the separated corner structure. (a) Stable continuous vertical conguration,
(b) stable discontinuous vertical conguration
In the defect conguration the director eld lies in the (x, y) plane, with a
1
2
defect line extending along the edge of the post (see Figs. 8.4a and b). This state
135
is found to be unstable unless an externally applied electric eld is present and the
exoelectric coecient e is zero, and is a transitional conguration separating the two
topologically nonequivalent stable vertical states. The defect conguration can be
achieved by applying an electric eld which due to the negative dielectric anisotropy
aligns the director eld along the horizontal (x, y) plane (to demonstrate the topology
of the defect structure, e has been set to zero in gure 8.4).
The eect of a non-zero exoelectric coecient e is to counteract the horizon-
tally aligning dielectric response and to cause a director eld deviation into the z
direction. The degree and direction of this deviation depends on the magnitudes and
signs/directions of e and the electric eld. This vertical deviation is necessary for
switching between the two stable states. After removal of the electric eld, the direc-
tor eld relaxes to the vertical state that is closer to the angular deviation caused by
the exoelectric eect. If e is chosen as zero, the director eld always relaxes to the
continuous vertical state due to the geometry of the corner and the aligning eect it
has on the director eld.
(a) (b)
Figure 8.4: Defect line along a post edge during switching. (a) a magnied view
of (x, y) plane at z = 0.3 m cutting through the post. Darker background colour
indicates a reduction in the order parameter near the defect core. (b) 3-D view of
same post edge with a dark iso-surface for the order parameter showing the extent of
the line defect.
136
The sum of the elastic, thermotropic and surface energies are calculated and plot-
ted for comparison in gure 8.5. Both the modied thermotropic coecients and the
experimentally obtained values for the 5CB material were used. Qualitatively the
results are similar, with the horizontal state being the energetically most favourable
followed by the continuous and discontinuous vertical states, while the defect cong-
uration results in the highest energy. However, using the more realistic coecients
for the 5CB material, the dierence in the total energy between the four director
congurations is larger than when using the modied coecients.
1 2 3 4
0.95
1
1.05
1.1
1.15
1.2
1.25
1.3
R
e
l
a
t
i
v
e

E
n
e
r
g
y


Horizontal
Vertical Continuous
Vertical Discontinuous
Defect
modified
5CB
Figure 8.5: Sums of elastic, thermotropic and surface energies for the four director
congurations using the modied thermotropic coecients (black) and for the 5CB
material (white). The energies are normalised with respect to the respective horizontal
states.
8.4.2 Modelling the Full Structure The Two Stable States
Director congurations for two stable states were obtained by minimizing the free
energy starting from two distinct initial director proles. Fig. 8.6a and 8.6b show
the results for the planar and the tilted states in the (x, y) plane cutting through the
post at z = 0.3m. Although the Q-tensor maintains the head-tail symmetry of the
director, vectors are used here for clarity to represent the x and y components while
the background color represent the z component of the director eld. Fig 8.6c and
8.6d show the same states in the (x = y, z) diagonal plane.
The states of the complete structure can be seen as combinations of those described
137
for the isolated corner, occurring at opposing corners of the post. The director eld
can adopt two distinct congurations at the edges A and B of the main diagonal of
the post (see Fig. 8.6); the two vertical congurations introduced in the previous
section. In both cases the director is nearly parallel to the z-axis along the edge,
but the dierence is observed at the top and bottom corners of the edges, where
the director eld can adopt either continuous or discontinuous congurations. In
Fig. 8.6c, the director eld bends in a continuous fashion around the post at both
edges A and B, resulting in the stable planar state. In Fig. 8.6d, the director eld
is continuous at edge A and discontinuous at edge B, resulting in the stable tilted
state. Near the edges C and D, the director bends in a continuous fashion around
the post while remaining close to the (x, y) plane, corresponding to the horizontal
conguration described earlier.
Fig. (8.7) shows a comparison of the tilt angles through the cell in the z-direction
for the planar and the tilted states at a corner of the modelling window (e.g. x =
y = 0). The dierence in tilt angle between the two states can be seen concentrated
near the bottom of the structure, where the direction of alignment around the posts
dominates.
8.4.3 Modelling the Full Structure The Switching
Dynamics
A 50 ms period was modelled, during which switching back and forth between both
stable states was considered (from planar to tilted and back to planar switching).
The dynamic simulation was started without applied electric elds using the steady-
state Q-tensor conguration previously obtained for the planar state. Keeping the
top electrode grounded the bottom electrode voltage is set to +20 V at T = 1ms and
maintained for a total of 3ms, after which the director eld relaxes to the tilted state
when the voltage is removed. Then, at T=30 ms, the bottom electrode voltage is
138
0 0.6 1.2
0
0.6
1.2
X [m]
Y

m
]
B
A
C
D
0.8
0.6
0.4
0.2
0
0.2
0.4
0.6
0.8
(a) Stable planar state in the (x, y) plane at
z = 0.3 m.
0 0.6 1.2
0
0.6
1.2
X [m]
Y

m
]
B
A
C
D
0.8
0.6
0.4
0.2
0
0.2
0.4
0.6
0.8
(b) Stable tilted state in the (x, y) plane at z
= 0.3 m.
(c) Stable planar state -
diagonal
(d) Stable tilted state -
diagonal
Figure 8.6: The director eld (x, y) plane at z = 0.3m for the (a) planar and (b)
tilted states. The planar (c) and tilted (d) states in the (x = y, z) plane running
diagonally through the modelling window. In (a) and (b), the background color
corresponds to the z-component of the director, where positive z direction is out of
the page.
139
0 0.5 1 1.5 2 2.5 3
0
20
40
60
80
Z [m]
T
i
l
t

A
n
g
l
e

[
d
e
g
r
e
e
s
]
Planar State
Tilted State
Figure 8.7: The tilt angles of the stable planar and tilted states along a corner of the
modelling window as a function of z.
set to 20 V for 3 ms, causing the director eld to relax to the planar conguration
after removal of the voltage. The free energy of the LC material was also calculated
at each time step during the simulation.
Fig. 8.8(an) show a series of sketches of the director eld on the (x = y, z)
diagonal (vertical) plane during the planar tilted planar switching sequence.
Triangles indicate
1
2
defect lines and circles show point defects at the top and bottom
corners of the edges of the post on the (x = y, z) plane. The total energy variation
through the entire switching cycle is shown in Fig. 8.9a. The two peaks are due to the
added electric energy at the times when voltages are applied. The switching process
can be described in 10 steps related to the director proles shown in Figs. 8.8(an)
and the sum of the total thermotropic, elastic and anchoring energies shown in Figs.
8.9a and 8.9b:
1. T=01ms, Fig. 8.8a. The device is in the stable planar starting conguration
without applied electric elds.
2. T=1ms, Fig. 8.8b. A positive potential is applied to the bottom electrode which
starts to re-orient the director of the LC material with a negative dielectric
anisotropy towards the (x, y) plane.
3. T=14 ms, Figs. 8.8(ce). Planar degenerate anchoring keeps the director
140
parallel to the post surface while the electric eld forces it to the (x, y) plane
due to the negative dielectric anisotropy. The combination of these two torques
causes
1
2
defect lines to be formed along the edges of the main diagonal section
of the post (circles in Figs. 8.4(ab) and 8.8(cd)). The exoelectric eect
further re-orients the director eld to the discontinuous conguration at the
edges, breaking the line defect into two point defects. The transition occurs at
the right hand side edge before the left hand side edge due to the direction of
the tilt in the LC above the post.
4. T=412 ms, Fig. 8.8f. After the electric eld is removed the relaxation starts
from the top of the device due to the aligning eect of the homeotropic anchor-
ing. The director eld remains stable around the post.
5. T12ms, Fig. 8.8g. The aligning eect of the homeotropic anchoring reaches
the top of the post forcing the point defect down along the left hand edge
resulting in the recombination of the two defects at the lower corner of the edge
and leaving the left hand side edge in a continuous conguration. This process
can be seen as a reduction in free energy in Figs. 8.9a and 8.9b at T12ms.
6. T=1230 ms. Figs. 8.8h and 8.8i. The director eld further relaxes into the
stable tilted conguration of minimum free energy, marked T in Fig. 8.9b.
7. T = 30 ms, Fig. 8.8j. The device is in the stable tilted state when a negative
potential is applied to the bottom electrode re-orienting the director eld to the
(x, y) plane.
8. T 3133 ms, Fig. 8.8(kl). The transition now starts at the right edge of
the post where the discontinuous conguration changes into the continuous one
through the creation of a line defect.
141
(a) Stable
planar state
(b) (c) (d) (e) (f) (g)
(h) (i) Stable
tilted state
(j) (k) (l) (m) (n) Stable
planar state
Figure 8.8: Simulation results of planar to tilted to planar switching.
9. T = 34 ms, Fig. 8.8m The voltage is removed and the aligning eect of the
homeotropic surface anchoring starts to reorient the director eld from the top
of the device.
10. T = 3450 ms, Fig. 8.8n. The director eld relaxes to the stable planar state.
The total energy reaches the stable value marked P in Fig 8.9b.
8.5 Discussion and Conclusions
The stable director congurations have been modelled for both a reduced represen-
tation of the PABN geometry, consisting of an isolated corner, and a more complete
device, consisting of a periodic array of posts. The stable director proles of the
isolated corner are found to be present in the complete post structure, and being an
essential feature that enables the bistability of the device. This means that it may be
possible to investigate the eect changes in the post shape or other parameters have
142
1 4 10 20 30 33 40 50
0
2
4
6
8
10
12
Time [ms]
E
n
e
r
g
y

[
A
r
b
i
t
r
a
r
y

U
n
i
t
s
]
(a)
1 4 10 20 30 33 40 50
0
0.2
0.4
0.6
0.8
1
1.2
T
P
Time [ms]
E
n
e
r
g
y

[
A
r
b
i
t
r
a
r
y

U
n
i
t
s
]
(b)
Figure 8.9: The sum of the total thermotropic, elastic and surface anchoring energies
during the planar-tilted-planar switching sequence.
on the overall device performance by considering the case of the separated corner.
The advantage of this is the reduced computational cost as compared to modelling
the full structure.
The results presented here show that for the given geometry the free energy of
the stable tilted state is lower than that for the stable planar state. The planar state
corresponds to a local minimum in free energy and remains stable as long as the
energy barrier between the two states is greater than the energy associated with the
torque exerted by the top surface which favours a high tilt angle.
When the dimensions of the structure are kept constant the choice of material
parameters becomes critical for bistability. While the values quoted earlier in section
8.3 allow for modelling of bistable operation of the current geometry with reasonable
computational cost (related inversely to the defect core size), other values were also
considered. In general: Increasing the value of the elastic constant increases the torque
exerted by the top surface, destabilizing the planar state. Conversely, increasing the
defect energy by choosing dierent values of the thermotropic energy coecients
stabilizes the planar state. Furthermore, the planar degenerate anchoring must be
strong enough to keep the director on the plane of the surface of the post at all times
(or suciently close to it), in order to prevent topological changes through breaking
143
of surface anchoring.
Some of the previous theoretical predictions of the two stable states obtained using
the Oseen-Frank theory in [19, 20] suggest that the planar state is characterized by
a pair of
1
2
defect lines in the director eld. However, the results presented here
predict a dierent, defect free planar state. Furthermore, the previously identied
defect lines are shown to correspond to an intermediate stage that acts as an energy
barrier separating the planar and the tilted states. The director congurations of the
tilted state in both simulations are qualitatively the same.
Switching between the stable states was found to be a two stage process: First
the director eld was forced into the defect conguration, mainly by the eect of
the negative dielectric anisotropy of the LC material. Then, due to the exoelectric
polarization, the director eld would adopt either the continuous or the discontinuous
conguration at the post edges, depending on the direction of the electric eld

E and
the sign of the exoelectric coecient e. The defect conguration cannot be achieved
when the dielectric anisotropy is below some threshold value irrespective of the value
of the exoelectric parameter. Similarly, if the value of e is too small, transitions from
the defect conguration to either the continuous or the discontinuous congurations
do not occur.
The results presented here explain the full process of switching between the two
states using monopolar electric elds in the PABN structure. The modelling methods
presented here can be used to explore the eect of altering the post shape and varying
material parameters on the operation of the device.
144
Chapter 9
Summary and Future Work
145
9.1 Summary or Achievements
The work presented in this work has concentrated on the static and dynamic three
dimensional computer modelling of nematic liquid crystal materials. Three main
areas can be identied: Implementation of a 3D coputer model for calculating the LC
Q-tensor eld, advances in phenomenological description of the solid surface-liquid
crystal interface and the application of the developed tools in the modelling of bistable
LC devices.
A 3D nite element formulation of the Landau-de Gennes continuum theory and
its dynamic extension taking into account the ow of the LC material, the Qian-
Sheng formalism, has been implemented into a computer program. The Q-tensor
representation with variable order and biaxiality is used to describe the LC material.
This combined with an automatic mesh renement algorithm and a stable non-linear
Crank-Nicholson time integrator makes modelling of defect dynamics feasible on a
standard personal computer.
The aligning eect solid surfaces have on liquid crystals, known as anchoring, is of
fundamental importance to the operation of most LC devices. Usually the anchoring
is anisotropic, the polar (away from the surface plane) and azimuthal (in the surface
plane) anchoring strengths being unequal. In this work, a power expansion on the
Q-tensor and two mutually orthogonal unit vectors is used as a surface energy density
to represent the eects of anisotropic anchoring in the Landau-de Gennes theory. The
expression is shown to simplify in the limit of constant uniaxial order to a well known
anisotropic anchoring expression in the Oseen-Frank theory, making it possible to
assign experimentally measurable values with a physical meaning to the coecients
of the tensor order parameter expansion.
The modelling software was used to investigate the operation of a bistable technol-
ogy, the post aligned bistable nematic devce (PABN). The two stable congurations
of the device, the tilted and the planar state, were identied and the dynamics of
146
switching between these were modelled. The two stable states were found to be sep-
arated by barriers of higher free energy corresponding to line defects extending along
the edges of microscopic posts present on one of the surfaces of the device. Traversal
of the energy barrier is necessary for the switching between the two stable states.
This was found to be possible due to a combination of the dielectric anisotropy and
the exoelectric eect in presence of externally applied monopolar electric elds.
9.2 Future Work
In general, two main areas of future work can be identied: Applications of the
modelling software and further developments of the methods.
Traditionally the geometries involved in LC applications can be rather simple, as
is the case e.g with many display devices where some liquid crystal material is sand-
wiched between two at glass surfaces inducing a well dened direction of alignment.
However, the drive drive for devices with higher resolution, faster switching and the
possibility of bistability imply smaller and more complicated geometries. Computer
modelling of such novel devices often allows for faster and cheaper design and optimi-
sation than would be possible by manufacturing actual prototype devices. Using the
computer program developed for this work, it is possible to explore the eects of e.g.
chages in material parameters, device geometry and applied voltage waveforms on the
operation of the device without the need of expensive laboratory and manufacturing
equipment. An example of proposed future work in this direction is further investiga-
tion of the ZBD device described in section 7.5. Other applications for the modelling
includes investigating controlled formation and manipulation of defects through the
use of sub micron sized electrodes on LCOS substrates.
The other direction for future work involves extending the current modelling capa-
bilities of the program. This may e.g be in the form of taking into account additional
147
physical eects, making better use of computing resources through code parallelisa-
tion or by making use of more ecient interpolation schemes.
As mentioned earlier in section 3.7, some LC mixtures contain nite concentrations
of positive and negative ions. These ions are not xed in space and time, and changes
in their distributions can be estimated by solving the drift-diusion equations, coupled
with the Poisson equations governing the electric potential which in turn aects the
LC orientation through the dielectric response and the exoelectric eect.
The possibility of adding higher order terms to the interpolation functions (shape
functions) in regions where variations in the Q-tensor are rapid were explored in
section 6.5. This scheme, in combination with the currently implemented mesh re-
nement could add signicant saving in calculation time. Alternatively, the possibility
of using some other kind of functions, specically chosen for the problem, could be
used for even greater eciency. It could for example be possible to represent defects
using only a few degrees of freedom (say, for position, defect strength and orientation)
compared to the hundreds or thousands that are currently needed using linear shape
functions.
148
Appendix A
Values of Material Parameters
Used in this Work
149
Material Parameters for 5CB Material Parameters for MBBA
Elastic Constants at 26

C [141] Elastic Constants at 22

C [6]
K
11
= 6.2 pN K
11
= 5.3 pN
K
22
= 3.9 pN K
22
= 2.2 pN
K
33
= 8.2 pN K
33
= 7.45 pN
Thermotropic Coecients [142] Thermotropic Coecients [142]
a = 0.86710
5
Nm
2
K
1
a = 0.86710
5
Nm
2
K
1
B = 2.13310
6
Nm
2
B = 2.1210
6
Nm
2
C = 1.73310
6
Nm
2
C = 1.7410
6
Nm
2
Dielectric Permittivity[143] Dielectric Permittivity[6]
= 11.5 = -0.7

= 7.0

= 4.7
Ericksen-Leslie Coecients [11] Ericksen-Leslie Coecients[9]

1
= 0.0777 Pas
1
= 0.0763 Pas

2
= -0.0848 Pas
2
= -0.0787 Pas

1
= -0.0060 Pas
1
= -0.0065 Pas

4
= 0.0652 Pas
4
= 0.0832 Pas

5
= 0.0640 Pas
5
= 0.0463 Pas

6
= -0.0208 Pas
6
= -0.0344 Pas
Table A.1: Material parameters at room temperature for the 5CB and MBBA liquid
crystals.
150
Bibliography
[1] V. K. Gupta, J. J. Skaife, T. B. Dubrovsky, and N. L. Abbot, Optical am-
plication of ligand-receptor binding using liquid crystals, Science, vol. 279,
pp. 20772080, 1998.
[2] I. Musevic, M.

Skarabot, U. Tkalec, M. Ravnik, and S.

Zumer, Two-
dimensional nematic colloidal crystals self-assembled by topological defects,
Science, vol. 313, pp. 954957, 2006.
[3] C. Oseen, The theory of liquid crystals, Trans. Faraday Soc., vol. 29, pp. 883
889, 1933.
[4] F. C. Frank, On the theory of liquid crystals, Discuss. Faraday Soc., vol. 29,
pp. 883889, 1933.
[5] H. Zocher, The eect of a magnetic eld on the nematic state, Trans. Faraday
Soc., vol. 29, pp. 945957, 1933.
[6] P. G. de Gennes and J. Prost, The Physics of Liquid Crystals. Oxford: Claren-
don, 1993.
[7] J. L. Ericksen, Anisotropic uids, Archive for Rational Mechanics and Anal-
ysis, vol. 4, pp. 231237, 1959.
[8] F. M. Leslie, Some constitutive equations for liquid crystals, Archive for Ra-
tional Mechanics and Analysis, vol. 28, no. 4, pp. 265283, 1968.
151
[9] T. Qian and P. Sheng, Generalized hydrodynamic equations for nematic liquid
crystals, Phys. Rev. E, vol. 58, no. 6, pp. 74757485, 1998.
[10] R. James, E. Willman, F. Fernandez, and S. Day, Computer modeling of liquid
crystal hydrodynamics, IEEE Transactions on Magnetics, vol. 44, pp. 814817,
2008.
[11] R. James, Model of High Resolution Liquid Crystal Devices. PhD thesis, Uni-
versity of London, Department of Electronic and Electrical Engineering, UCL,
2006.
[12] D. Svensek and S.

Zumer, Hydrodynamics of pair-annihilating disclination
lines in nematic liquid crystals, Phys. Rev. E, vol. 66, p. 021712, 2002.
[13] F. Brezzi and J. Pitkaranta, Ecient Solution of Elliptic Systems, Notes on
numerical Fluid Mechanics v. 10, ch. On the Stabilisation of Finite Element ap-
proximations of the Stokes Problem, pp. 1119. Vieweg-Verlag, Braunschweig,
1984.
[14] P. M. Gresho and R. L. Sani, Incopressible Flow and the Finite Element Method,
vol. 2. John Wiley & Sons Ltd., 1998.
[15] A. Rapini and M. Papoular, Distortion dune lamelle nematique sous champ
magnetique conditions dancrage aux parois, J. Phys. (Paris), vol. 30(C4.54),
1969.
[16] R. Hirning, W. Funk, J.-R. Trebin, M. Schidt, and H. Schmiedel, Threshold
behavior and electro-optical properties of twisted nematic layers with weak
anchoring in the tilt and twist angle, J. Appl. Phys., vol. 70, p. 4211, 1991.
[17] W. Zhao, C.-X. Wu, and M. Iwamoto, Analysis of weak-anchoring eect in
nematic liquid crystals, Phys. Rev. E, vol. 62, no. 2, pp. 14811484, 2000.
152
[18] W. Zhao, C.-X. Wu, and M. Iwamoto, Weak boundary anchoring, twisted
nematic eect, and homeotropic to twisted-planar transition, Phys. Rev. E,
vol. 65(031709), 2002.
[19] S. Kitson and A. Geisow, Controllable alignment of nematic liquid crystals
around microscopic posts: Stabilization of multiple states, Appl. Phys. Lett,
vol. 80, no. 19, 2002.
[20] S. Kitson and A. Geisow, Bistable alignment of nematic liquid crystals around
microscopic posts, Mol. Cryst. Liq. Cryst, vol. 42, pp. 153161, 2004.
[21] A. Majumdar, C. J. P. Newton, J. M. Robbins, and M. Zyskin, Topology and
bistability in liquid crystal devices, Phys. Rev. E., vol. 75, p. 051703, 2007.
[22] P. J. Collings and M. Hird, Introduction to Liquid Crystals. Taylor & Francis
Ltd, 1997.
[23] S. Chandrasekhar, Liquid Crystals. Cambridge University Press, 2 ed., 1992.
[24] B. R. Acharya, A. Primak, and S. Kumar, Biaxial nematic phase in bent-core
thermotropic mesogens, Phys. Rev. Lett., vol. 92, no. 14, p. 145506, 2004.
[25] D. Svensek and S.

Zumer, Instability modes of high-strength disclinations in

nematics, Phys. Rev. E, vol. 70, p. 061707, 2004.
[26] J. Prost and J. Marcerou, On the microscopic interpretation of exoelectric-
ity, Journal de Physique, vol. 38, p. 315, 1977.
[27] A. Alexe-Ionescu, Flexoelectric polarization and second order elasticity for
nematic liquid crystals, Phys. Lett. A, vol. 180, pp. 456460, 1993.
[28] G. Barbero and L. R. Evangelista, An Elementary Course on the Continuum
Theory for Nematic Liquid Crystals. World Scientic Publishing Ltd., 2001.
153
[29] S. A. Jewell and J. R. Sambles, Fully leaky guided mode study of the exo-
electric eect and surface polarization in hybrid aligned nematic cells, J. Appl.
Phys., vol. 92, no. 1, pp. 1924, 2002.
[30] D. L. Cheung, S. J. Clark, and M. R. Wilson, Calculation of exoelectric co-
ecients for a nematic liquid crystal by atomistic simulation, J. Chem. Phys.,
vol. 12, no. 18, pp. 91319139, 2004.
[31] G. Barbero, I. Dozov, J. F. Palierne, and G. Durand, Order electricity and
surface orientation in nematic liquid crystals, Phys. Rev. Lett., vol. 56, no. 19,
pp. 20562059, 1986.
[32] R. C. Jones, A new calculus for the treatment of optical systems, J. Opt. Soc.
Am., vol. 31, pp. 488493, 1941.
[33] D. W. Berreman, Optics in stratied and anisotropic media: 44-matrix for-
mulation, J. Opt. Soc. Am., vol. 375, pp. 502510, 1972.
[34] M. Nevi`ere and E. Popov, Light Propagation in Periodic Media: Dierential
Theory and Design. New York, USA: Marcel Dekker, Inc., 2003.
[35] O. A. Peverini, D. Olivero, C. Oldano, D. K. G. de Boer, R. Cortie, R. Orta,
and R. Tascone, Reduced-order model technique for the analysis of anisotropic
inhomogeneous media: Application to liquid-crystal displays, J. Opt. Soc. Am.
A, vol. 9, no. 19, 2002.
[36] P. Yeh and C. Gu, Optics of Liquid Crystal Displays. New York; Chichester:
Wiley, 1999.
[37] L. Onsager, The eects of shape on the interaction of colloidal particles, Ann.
N. Y. Acad. Sci., vol. 51, pp. 627659, 1949.
154
[38] W. Maier and A. Saupe, Eine einfache molecular-statistische theorie der ne-
matischen kristall ussigen zustandes, Z. Naturforsch., vol. 13, pp. 564556,
1958.
[39] W. Maier and A. Saupe, Eine einfache molekular-statistische theorie der ne-
matischen kristall ussigen phase. teil I, Z. Naturforsch, vol. 14, pp. 882889,
1959.
[40] W. Maier and A. Saupe, Eine einfache molekular-statistische theorie der ne-
matischen kristall ussigen phase. teil I, Z. Naturforsch., vol. 15, pp. 287292,
1960.
[41] M. R. Wilson, Progress in computer simulations of liquid crystals, Int. Rev.
Phys. Chem., vol. 24, no. 3-4, pp. 421455, 2005.
[42] C. M. C. D. J. Cleaver, Computer simulation of liquid crystals, Rep. Prog.
Phys., vol. 68, pp. 26652700, 2005.
[43] M. R. Wilson, Molecular simulation of liquid crystals: Progress towards a bet-
ter understanding of bulk structure and the prediction of material properties,
Chem. Soc. Rev., vol. 36, pp. 18811888, 2007.
[44] M. P. Allen and A. J. Masters, Molecular simulation and theory of liquid
crystals: Chiral parameters, exoelectric coecients, and elastic constants, J.
Mate. Chem., vol. 11, pp. 26782689, 2001.
[45] S. Sarman and D. J. Evans, Statistical mechanics of viscous ow in nematic
uids, J. Chem. Phys., vol. 99, p. 9021, 1993.
[46] D. J. Cleaver and M. P. Allen, Computer simulation of the elastic properties
of liquid crystals, Phys. Rev. A, vol. 43, pp. 19181931, 1991.
155
[47] J. Vieillard-Baron, Phase transitions ofthe classical hard-ellipse system, J.
Chem. Phys., vol. 56, pp. 47294744, 1972.
[48] D. Frenkel, B. M. Mulder, and J. P. McTague, Phase diagram of a system of
hard ellipsoids, Phys. Rev. Lett., vol. 52, pp. 287290, 1984.
[49] J. G. Gay and B. J. Berne, Modication of the overlap potential to mimic a
linear sitesite potential, J. Chem. Phys., vol. 74, p. 3316, 1981.
[50] A. J. McDonald and S. Hanna, Atomistic computer simulations of terraced
wetting of model 8CB molecules at crystal surfaces, Mol. Cryst. Liq. Cryst.,
vol. 413, pp. 135144, 2004.
[51] I. W. Stewart, The Static and Dynamic Continuum Theory of Liquid Crystals.
Taylor & Francis, 2004.
[52] H. Mori, J. E. C. Gartland, J. R. Kelly, and P. Boss, Multidimensional director
modelling using the Q tensor representation in a liquid crystal cell and its
application to the cell with patterned electrodes, Jpn. J. Appl. Phys., vol. 38,
pp. 135146, 1999.
[53] S. Dickmann, J. Eschler, O. Cossalter, and D. A. Mlynski, A simulation of
LCDs including elastic anisotropy and inhomogeneous elds, SID93 Dig.,
p. 638, 1993.
[54] M. C. J. M. Vissenberg, S. Stalinga, and G. Vertoegen, Generalized landau-de
gennes theory of uniaxial and biaxial nematic liquid crystals, Phys. Rev. E,
vol. 55, pp. 43674377, 1997.
[55] M. L. Boas, Mathematical Methods in the Physical Sciences. John Wiley &
Sons, Inc., 2 ed., 1983.
156
[56] C. J. Gerritsma, C. Z. V. Doorn, and P. V. Zanten, Transient eects in the
electrically controlled light transmisison of twisted nematic layer, Phys. Lett.
A, vol. 48A, pp. 263264, 1974.
[57] O. Parodi, Stress tesor for a nematic liquid crystal, J. de Physique, vol. 31,
pp. 581584, 1970.
[58] H. Kneppe and F. Schneider, Determination of the viscosity coecients of the
liquid crystal MBBA, Mol. Cryst. Liq. Cryst., vol. 65, pp. 2337, 1981.
[59] H. Kneppe, F. Schneider, and N. K. Sharma, Rotational viscosity
1
of nematic
liquid crystals, J. Chem. Phys., vol. 77, p. 3203, 1982.
[60] D. Baalss and S. Hess, Nonequilibrium moleqular-dynamics studies on the
anisotropic viscosity of perfectly aligned nematic liquid crystals, Phys. Rev.
Lett., vol. 57, pp. 8689, 1986.
[61] H. Wang, T. X. Wu, S. Gauza, J. R. Wu, and S.-T. Wu, A method to esti-
mate the leslie coecients of liquid crystals based on MBBA data, Liq. Cryst.,
vol. 33, pp. 9198, 2006.
[62] A. N. Beris and B. J. Edwards, Thermodynamics of Flowing Systems. Oxford
University Press, Oxford, 1994.
[63] G. Toth, C. Denniston, and J. M. Yeomans, Hydrodynamics of topological
defects in nematic liquid crystals, Phys. Rev. Lett., vol. 88, p. 105504, 2002.
[64] A. Sonnet and E. G. Virga, Dynamics of dissipatie ordered uids, Phys. Rev.
E, vol. 64, p. 031705, 2001.
[65] A. M. Sonnet, P. L. Maettone, and E. G. Virga, Continuum theory for liquid
crystals with tensorial order, J. Non-Newtonian Fluid Mech., vol. 119, pp. 51
59, 2004.
157
[66] J. W. S. L. Rayleigh) Proc. Lond. Math. Soc., vol. 4, p. 357, 1873.
[67] R. Barberi, F. Ciuchi, G. E. Durand, M. Iovane, D. Sikharulidze, A. M. Sonnet,
and E. G. Virga, Electric eld induced order reconstruction in a nematic cell,
Eur. Phys. J. E, vol. 13, pp. 6171, 2004.
[68] A. A. Sonin, The Surface Physics of Liquid Crystals. Taylor & Francis, 1995.
[69] D. Stoenescu, D. Gallaire, L. Faget, S. Lamarque-Forget, S. Joly, J.-C. Dubois,
P. Martinot-Lagarde, and I. Dozov, Development of low anchoring strength
liquid crystal mixtures for bistable displays, in Proceedings of SPIE, 2006.
[70] B. Zhang, P. Sheng, and H. S. Kwok, Optical measurement of azimuthal an-
choring strength in nematic liquid crystals, Phys. Rev. E, vol. 67(041713),
2003.
[71] S. Oka, T. Mitsumoto, M. Kimura, and T. Akahane, Relationship between sur-
face order and surface azimuthal anchoring strength of nematic liquid crystals,
Phys. Rev. E, vol. 69(061711), 2004.
[72] A. Murauski, V. Chigrinov, A. Muravsky, F. S.-Y. Yeung, J. Ho, and S. Kwok,
Determination of liquid-crystal polar anchoring energy by electrical measure-
ments, Phys. Rev. E, vol. 71(061707), 2005.
[73] T. Oh-Ide, S. Kuniyasu, and S. Kobayashi, Surface coupling between nematic
liquid crystals and rubbed polyimide substrates for pure twist deformation:
Dependence on rubbing strength, Mol. Cryst. Liq. Cryst., vol. 164, no. 91,
1988.
[74] B. Jer ome, Surface eects and anchoring in liquid crystals, Rep. Prog. Phys.,
vol. 54, pp. 391451, 1991.
158
[75] J. Nehring, A. R. Kmetz, and T. J. Scheer, Analysis of weak-boundary-
coupling eects in liquid-crystal displays, J. Appl. Phys., vol. 47, p. 850, 1976.
[76] S. Ishihara, How far has the molecular alignment of liquid crystals been eluci-
dated?, IEEE/OSA Journal of Display Technology, vol. 1, pp. 3040, 2005.
[77] V. S. U. Fazio, L. Komitov, C. Rad

uge, S. Lagerwal, and H. Motshmann, Inu-

ence of the ow on the anchoring of nematic liquid crystals on langmuir-blodgett
monolayers studied by optical second-harmonic generation, Eur. Phys. J. E,
vol. 5, pp. 309315, 2001.
[78] D. W. Berreman, Solid surface shape and the alignment of an adjacent nematic
liquid crystal, Phys. Rev. Lett., vol. 28, no. 26, pp. 16831686, 1972.
[79] J. L. Janning, Thin lm surface orientation for liquid crystals, Appl. Phys.
Lett., vol. 21, no. 4, pp. 173172, 1972.
[80] F. J. Kahn, Orientation of liquid crystals by surface coupling agents, Appl.
Phys. Lett., vol. 22, no. 8, p. 386, 1973.
[81] V. S. U. Fazio, L. Komitov, and S. T. Lagerwall, Alignment of nematic liquid
crystals on mixed langmuir-blodgett monolayers, Thin Solid Films, vol. 327-
329, pp. 681685, 1998.
[82] A. V. Zakharov and R. Y. Dong, Surface polarization and eective anchoring
energy in liquid crystals, Phys. Rev. E, vol. 64, p. 042701, 2001.
[83] A. V. Zakharov and M. Iwamoto, Homeotropic-planar anchoring transition
induced by trans-cis isomerization in ultrathin polyimide Langmuir-Blodgett
lms, J. Chem. Phys., vol. 118, no. 23, pp. 1075810761, 2003.
[84] J. Chang and G. D. Boyd, The liquid-crystal alignment properties of photoli-
tographic gratings, Appl. Phys. Lett., vol. 35, no. 6, pp. 444446, 1979.
159
[85] R. Barberi, I. Dozov, M. Giocondo, M. Iovane, P. Martinot-Lagarde, D. Stoe-
nescu, S. Tonchev, and L. V. Tsonev, Azimuthal anchoring of nematic on un-
dulated substrate: Elasticity versus memory, Eur. Phys. J. B, vol. 6, pp. 8391,
1998.
[86] I. Dozov, D. N. Stoenescu, S. Lamarque-Forget, P. Martinot-Lagarde, and
E. Polossat, Planar degenerated anchoring of liquid crystals obtained by sur-
face memory passivation., Appl. Phys. Lett., vol. 77, no. 25, pp. 41244126,
2000.
[87] P. Vetter, Y. Ohmura, and T. Uchida, Study of memory alignment of nematic
liquid crystals on polyvinyl alcohol coatings, Jpn. J. Appl. Phys., vol. 32,
no. 9A, pp. L1239L1241, 1993.
[88] H. Yokoyama and H. A. van Sprang, A novel method for determining the an-
choring energy function at a nematic liquid crystal-wall interface from director
distortions at high elds., J. Appl. Phys, vol. 57, no. 10, pp. 45204526, 1985.
[89] F. Yang, J. R. Sambles, Y. Dong, and H. Gao, Fully leaky guided wave de-
termination of the polar anchoring energy of a homogeneously aligned nematic
liquid crystal, J. Appl. Phys., vol. 87, no. 6, pp. 27262735, 2000.
[90] T. Akahane, H. Kaneko, and M. Kimura, Novel method of measuring surface
torsional anchoring strength of nematic liquid crystals, Jpn. J. Appl. Phys.,
vol. 35, no. 8, pp. 44344437, 1996.
[91] K. Okubo, M. Kimura, and T. Akahane, Measurement of genuine azimuthal
anchoring energy in consideration of liquid crystal molecular adsorption on
alignment lm, Jpn. J. Appl. Phys., vol. 42, no. 10, pp. 64286433, 2003.
160
[92] K. H. Yang and C. Rosenblatt, Determination of the anisotropic potential at
the nematic liquid crystal-to-wall interface, Appl. Phys. Lett., vol. 43, no. 1,
pp. 6264, 1983.
[93] M. Nobili and G. Durand, Disorientation-induced disordering at a nematic-
liquid-crystal-solid interface, Phys. Rev. A, vol. 46(R6174), 1992.
[94] A. K. Sen and D. E. Sullivan, Landau-de gennes theory of wetting and ori-
entational transitions at a nematic-liquid-substrate interface, Phys. Rev. A,
vol. 35, no. 3, pp. 13911403, 1987.
[95] P. I. C. Teixeira, T. J. Sluckin, and D. E. Sullivan, Landau-de Gennes theory
of anchoring transitions at a nematic liquid crystal-substrate interface, Liq.
Cryst., vol. 14, no. 4, pp. 12431253, 1993.
[96] P. I. C. Teixeira, T. J. Sluckin, and D. E. Sullivan, Erratum -Landau-de Gennes
theory of anchoring transitions at a nematic liquid crystal-substrate interface,
Liq. Cryst., vol. 15, no. 6, p. 939, 1993.
[97] A. Poniewierski and A. Samborski, Anchoring of a nematic liquid crystal on
an anisotropic substrate, Liq. Cryst., vol. 27, no. 10, pp. 12851293, 2000.
[98] F. A. Fern andez, S. E. Day, P. Trwoga, H. F. Deng, and R. James, Three-
dimensional modelling of liquid crystal display cells using nite elements, Mol.
Cryst. Liq. Cryst., vol. 375, pp. 291299, 2002.
[99] R. James, E. Willman, F. A. Fern andez, and S. E. Day, Finite-element mod-
elling of liquid crystal hydrodynamics with a variable degree of order, IEEE
Transactions on Electron Devices, vol. 53, no. 7, 2006.
[100] O. C. Zienkiewicz and R. L. Taylor, Finite Element Method (5th Edition) Vol-
ume 1 - The Basis. Butterworth-Heinemann, 2000.
161
[101] S. Mikhlin, Variational Methods in Mathematical Physics. New York: Macmil-
lan, 1964.
[102] J.-M. Jin, The Finite Element Method in Electromagnetics. John Wiley & Sons,
Inc., 1993.
[103] G. Golub and C. vanLoan, Matrix Computations. North Oxford Academic,
Oxford, UK, 1983.
[104] M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions with
Formulas, Graphs, and Mathematical Tables. New York: Dover, ninth dover
printing, tenth gpo printing ed., 1964.
[105] A. Sonnet, A. Kilian, and S. Hess, Alignment tensor versus director: Descrip-
tion of defects in nematic liquid crystals, Phys. Rev. E, vol. 52, pp. 718722,
1995.
[106] W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical
Recipes in C. Cambridge University Press, 1988.
[107] R. Courant, K. Friedrichs, and H. Lewy, uber die partiellen Dierenzengle-
ichungen der mathematischen Physik, Matematische Annalen, vol. 100, pp. 32
74, 1928.
[108] W. L. Wood, Practical Time-stepping Schemes. Clarendon Press, 1990.
[109] P. M. Gresho and R. L. Sani, Incompressible Flow and the Finite Element
Method: Advection-diusion, vol. 1. John Wiley & Sons Ltd., 2000.
[110] C. Pozrikidis, Fluid Dynamics - Theory, Computation, and Numerical Simula-
tion. Springer, 2001.
[111] http://www.gidhome.com.
162
[112] A. Huerta, A. Rodrguez-Ferran, and P. Dez, Error estimation and adaptivity
for nonlinear FE analysis, Int. J. Appl. Math. Comput. Sci., vol. 12, pp. 5970,
2002.
[113] S. D. Campion and J. L. Jarvis, An investigation of the implementation of
the pversion nite element method, Finite Elements in Analysis and Design,
vol. 23, pp. 121, 1996.
[114] Y. L. Kuo, W. L. Cleghorn, K. Behdinan, and R. G. Fenton, The h-p-
rrenement nite element analysis of a planar high-speed four-bar mecha-
nism, Mechanism and Machine Theory, vol. 41, no. 5, pp. 505524, 2005.
[115] R. T. Tenchev, J. A. Mackenzie, T. J. Scanlon, and M. T. Stickland, Finite
element moving mesh analysis of phase change problems with naturalal convec-
tion, Int. J. of Heat and Fluid Flow, vol. 26, no. 4, pp. 597612, 2005.
[116] J. R. Shewchuk, What is a good linear element? interpolation, conditioning
and quality measures, in Proceedings, 11th International Meshing Roundtable,
pp. 115126, Sandia National Laboratories, September 2002.
[117] I. Babuska and A. K. Aziz, On the angle condition in the nite element
method, SIAM J. Numer. Anal., vol. 13, pp. 214226, 1976.
[118] D. N. Arnold, A. Mukherjee, and L. Pouly, Locally adapted tetrahedral meshes
using bisection, SIAM J. Sci. Comput., vol. 22, pp. 431448, 2000.
[119] A. Anderson, X. Zheng, and V. Cristini, Adaptive unstructured volume
remeshing I: The method, J. Comp. Phys., vol. 208, pp. 616625, 2005.
[120] D. Hempel, Isotropic renement and recoarsening in two dimensions, Numer-
ical Algorithms, vol. 13, no. 1, pp. 3343, 1996.
163
[121] M. L. Staten and N. L. Jones, Local renement of three-dimensional nite
element meshes, Engineering with Computers, vol. 13, p. 165, 1997.
[122] N. Molino, R. Bridson, J. Teran, and R. Fedkiw, A crystalline, red green strat-
egy for meshing highly deformable objects with tetrahedra, in Proceedings,
12th International Meshing Roundtable, pp. 103114, Sandia National Labora-
tories, September 2003.
[123] E. Zhelezina, Adaptive Finite Element Method for the Numerical Simulation of
Electric, Magnetic and Acoustic Fields. PhD thesis, Der Technishen Fakult at
der Universit at Erlangen-N urnberg, 2005.
[124] B. S. Kirk, J. W. Peterson, R. H. Stogner, and G. F. Carey, libMesh: A
C++ library for parallel adaptive mesh renement/coarsening simulations,
Engineering with Computers, vol. 22, pp. 237254, 2006.
[125] T. Belytschko and T. Black, Elastic crack growth in nite elements with min-
imal remeshing, Int. J. Num. Meth. Engng., vol. 45, no. 5, pp. 602620, 1999.
[126] J. Chessa and T. Belytschko, An extended nite element method for two-phase
uids, J. Appl. Mech., vol. 70, pp. 1017, 2003.
[127] N. Moes, M. Cloirec, P. Cartraud, and J.-F. Remacle, A computational ap-
proach to handle complex microstructure geometries, Comp. Meth. Appl.
Mech. Engng., vol. 192, pp. 31633177, 2003.
[128] C. Z. van Doorn, Dynamic behavior of twisted nematic liquid-crystal layers in
switched elds, J. Appl. Phys, vol. 46, pp. 37383745, 1975.
[129] D. W. Berreman, Liquid-crystal twist cell dynamics with backow, J. Appl.
Phys., vol. 46, pp. 37463751, 1975.
164
[130] L. A. Parry-Jones and S. J. Elston, Flexoelectric switching in a zenithally
bistable nematic device, J. Appl. Phys., vol. 97(093515), 2005.
[131] T. Spencer and C. Care, Lattice Boltzmann scheme for modeling liquid crystal
dynamics: Zenithal bistable device in the presence of defect motion., Phys.
Rev. E, vol. 74, p. 061708, 2006.
[132] J. C. Jones, 40.1 invited paper: The zenithal bistable device: From concept to
consumer, SID Symposium Digest of Technical Papers, vol. 38, pp. 13471350,
2007.
[133] J. C. Jones, The zenithal bistable display: From concept to consumer, Journal
of the SID, vol. 16, pp. 143154, 2008.
[134] A. J. Davidson and N. J. Mottram, Flexoelectric switching in a bistable de-
vice, Phys. Rev. E, vol. 65, no. 051710, 2002.
[135] R. Barberi, M. Giocondo, and G. Durand, Flexoelectrically controlled surface
bistable switching in nematic liquid crystals, Appl. Phys. Lett., vol. 60, no. 9,
1992.
[136] R. Barberi, J. J. Bonvent, M. Giocondo, M. Iovane, and A. L. Alexe-Ionescu,
Bistable nematic azimuthal alignment induced by anchoring competition, J.
Appl. Phys., vol. 84, no. 3, pp. 13211324, 1998.
[137] C. Denniston and J. M. Yeomans, Flexoelectric surface switching of bistable
nematic devices, Phys. Rev. Lett., vol. 87, no. 27, 2001.
[138] G. D. Boyd, J. Cheng, and P. D. T. Ngo, Liquid-crystal orientational bistability
and nematic storage eects, Appl. Phys. Lett., vol. 36, no. 7, 1980.
[139] G. Bryan-Brown, C. V. Brown, J. C. Jones, E. L. Wood, I. C. Sage, P. Brett, and
J. Rudin, Grating aligned bistable nematic device, in Proceedings of Society
165
for Information Display International Symposium. Digest of Technical Papers,
vol. 18, pp. 3740, 1997.
[140] S. Kitson, Bistable nematic liquid crystal device. U.S. Patent 6,903,790 B2,
2005.
[141] P. P. Karat and N. V. Madhusudana, Elasticity and orientational order in
some 4-n-alkyl-4-cyanobiphenyls: Part II, Mol. Cryst. Liq. Cryst., vol. 40,
pp. 239245, 1977.
[142] H. J. Coles, Laser and electric eld induced birefringence studies on the
cyanobiphenyl homologues, Mol. Cryst. Liq. Cryst., vol. 49, pp. 6774, 1978.
[143] P. G. Cummings, D. A. Dunmur, and D. A. Laidler, Dielectric properties of
nematic 44n-pentylcyanobiphenyl, Mol. Cryst. Liq. Cryst., vol. 30, pp. 109
123, 1975.
166