02 Crystallography

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com 1
Chapter 02
Crystallography
JYOTHIS ACADEMY
ERAYIL KADAVU JN.,
KOTTAYAM-1
Phone +91 93 8888 7363
Email jyothisacademy@gmail.com
www.amieindia.in

for AMIE
jyothisacademy@gmail.com 2
What is this chapter about ?
To make any object/article a material is to be used.
Eg Table made of wood/metal
A car- made by using various metals
A chair- made of plastic etc..

How do we decide the Application of a materials for making a
product ?In order that a particular material to be qualified for
making a product , it must have certain Properties.
How do (from where) a material get its properties ??
Answer.....From its Structure (fashion in which atoms are
arranged)
Structure-Property-Application
Application- is decided by property
Property- is decided by structure,
and
Structure = how atoms are arranged.
Thus we see
are interrelated
Arrangement of atoms
Atoms in solids may be
1.Regularly (Orderly) arranged
(We then say they have crystalline structure)
2.Randomly arranged
(They have amorphouse structure)
atoms pack in periodic, 3D arrays
Ex. :
Crystalline materials...
-metals
-many ceramics
-some polymers
atoms have no periodic packing

Noncrystalline materials...
crystalline
noncrystalline
"Amorphous" = Noncrystalline
Crystalline Vs Non-crystalline

Most METALS (>99%) are CRYSTALLINE.

CERAMICS are CRYSTALLINE
except GLASSES which are AMORPHOUS.

POLYMERS (plastics) tend to be:
either AMORPHOUS or
a mixture of CRYSTALLINE + AMORPHOUS (known
as Semi-crystalline)

Crystal
A periodic arrangement of atoms in three dimensions

Ideal Crystal
An ideal crystal is a periodic array of
structural units, such as atoms or molecules.
It can be constructed by the infinite repetition
of these identical structural units in space.
Structure can be described in terms of a
lattice, with a group of atoms attached to
each lattice point.
A crystal lattice is a 3-D stack of unit cells
Crystal lattice is an imaginative grid system in three dimensions in
which every point (or node) has an environment that is identical to that
of any other point or node.

Unit cell
Actual size of UNIT CELLS is VERY VERY SMALL!!

Iron unit cell length (0.287 x 10
-9
m) (0.287 nm)
1 mm length of iron crystal has ~ 3.5 million unit cells

Unit cell

Group crystals depending on shape of Unit Cell.
x, y and z are three axes of lattice separated by
angles o, | and .
A unit cell will have sides of length a, b and c. (Note:
for the cubic system all sides equal so a = b = c)

A crystals unit cell dimensions are defined by six numbers,
the lengths of the 3 axes, a, b, and c, and the three interaxial
angles, o, | and .

Unit cell is the smallest unit of a crystal, which, if
repeated, could generate the whole crystal.
Crystals are made of infinite number of unit cells
Fourteen Bravais Lattices
SOME DEFINITIONS
Lattice: 3D array of
regularly spaced points
Crystalline material: atoms
situated in a repeating 3D
periodic array over large
atomic distances
Amorphous material:
material with no such order
Unit cell: basic building
block unit that repeats in
space to create the crystal
structure; it is usually a
parallelepiped or prizm
Fourteen Bravais Lattices
CRYSTAL SYSTEMS
Based on shape of unit cell ignoring actual atomic
locations
Unit cell = 3-dimensional unit that repeats in space
Unit cell geometry completely specified by a, b, c & o, |,
(lattice parameters or lattice constants)
Seven possible combinations of a, b, c & o, |, , resulting
in seven crystal systems
Crystal systems
Crystals are grouped into seven crystal
systems, according to characteristic
symmetry of their unit cell.
7 Crystal systems

METALLIC CRYSTAL STRUCTURES
Most metals crystallize into one of three densely
packed structures:

BODY CENTERED CUBIC - BCC

FACE CENTERED CUBIC - FCC

HEXAGONAL (CLOSE PACKED) - HCP

Cubic space lattices

Rare due to poor packing
Close-packed directions are cube edges.
Coordination # = 6
(# nearest neighbors)
SIMPLE CUBIC STRUCTURE (SC)
Body Centered Cubic
Atoms are arranged at the corners of
the cube with another atom at the cube
center.

BCC Crystal

BCC Structure
BCC Lattice

Elements with BCC Structure

Coordination # = 8
BODY CENTERED CUBIC STRUCTURE (BCC)
FACE CENTERED CUBIC STRUCTURE (FCC)
FCC lattice

Elements That Have FCC
Structure

Atomic Radius (BCC)
Since atoms are assumed to touch
along the cube diagonal in BCC, the
lattice parameter is related to atomic
radius through:

3
4R
a =
Coordination number

Coordination number BCC
Coordination number for BCC is 8.
Each center atom is surrounded by the
eight corner atoms.
The lower coordination number also
results in a slightly lower APF for BCC
structures. BCC has an APF of 0.68,
rather than 0.74 in FCC
Coordination # = 8
Close packed directions are cube diagonals.
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
BODY CENTERED CUBIC STRUCTURE (BCC)
Coordination # = 12
Close packed directions are face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
FACE CENTERED CUBIC STRUCTURE (FCC)
ATOMIC PACKING FACTOR
Fill a box with hard spheres
Packing factor = total volume of spheres in
box / volume of box
Question: what is the maximum packing
factor you can expect?
In crystalline materials:
Atomic packing factor = total volume of
atoms in unit cell / volume of unit cell
(as unit cell repeats in space)
jyothisacademy@gmail.com 40 APF for a simple cubic structure = 0.52
ATOMIC PACKING FACTOR
contains 8 x 1/8 =
1 atom/unit cell
Adapted from Fig. 3.19,
Callister 6e.
Lattice constant
close-packed directions
a
R=0.5a

Atomic packing Factor
APF for a simple cubic structure = 0.52
a
R
APF for a body-centered cubic structure = 0.68
Unit cell c ontains:
1 + 8 x 1/8
= 2 atoms/unit cell
ATOMIC PACKING FACTOR: BCC
BCC STRUCTURE
Atoms at cube corners and one in cube centre.

Lattice Constant for BCC:
3
4R
a =
e.g. Fe (BCC) a = 0.287 nm

Two atoms in Unit Cell.
(1 x 1 (centre)) + (8 x 1/8 (corners)) = 2

Each atom in BCC is surrounded by 8 others.
COORDINATION number of 8.
Packing is not as good as FCC; APF = 0.68

BCC metals include:
Iron (RT), Chromium, Tungsten, Vanadium
APF -FCC
Atomic Packing Factor: the ratio of
atomic sphere volume to unit cell
volume, assuming a hard sphere model.
FCC systems have an APF of 0.74, the
maximum packing for a system in which all
spheres have equal diameter.
Unit cell c ontains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
APF for a body-centered cubic structure = 0.74
ATOMIC PACKING FACTOR: FCC
FACE CENTERED CUBIC (FCC)
e.g. copper, aluminium, gold, silver, lead, nickel

Lattice constant (length of cube side in FCC) a for
FCC structure:
2 2
2
4
8 R
R
R a = = =
where R = atomic radius
Each type of metal crystal structure has its own
lattice constant.

(1/8 at each corner x 8) + ( at each face x 6 ) = 4
So 4 atoms per Unit Cell.

Each atom touches 12 others. Co-ordination
number = 12.
ABCABC... Stacking Sequence
2D Projection
A sites
B sites
C sites
B
B
B
B
B
B B
C
C
C
A
A
FCC Unit Cell
FCC STACKING SEQUENCE
Coordination # = 12
ABAB... Stacking Sequence
APF = 0.74
3D Projection 2D Projection
A sites
B sites
A sites
Callister 6e.
HEXAGONAL CLOSE-PACKED STRUCTURE (HCP)
HEXAGONAL CLOSE PACKED

Note: not simple hexagonal but HCP
Simple Hex. very inefficient; HCP has extra
plane of atoms in middle.

1/6 of atom at each corner.
So (1/6) x 12 corners = 2 atoms
and () x (top + bottom) = 1 atom
and (3) internal = 3 atoms
Total = 6 atoms/cell

Because of Hexagonal arrangement (not
cubic), have 2 lattice parameters
a , and c
a = basal side = 2R
c = cell height

By geometry, for IDEAL HCP:
1.633
a
c
=
but this varies slightly for some HCP Metals.

HCP metals include: Magnesium, Zinc, Titanium,
Zirconium, Cobalt.

atomic packing factor for HCP = 0.74 (same
as FCC)
Atoms are packed as tightly as possible.
Each atom surrounded by 12 other atoms so co-
ordination number = 12.
CRYSTAL DENSITY

The true density, , of material (free from defects)
can be calculated knowing its crystal structure.
A c c
A
N V
nA
V
N
nA
=
|
.
|
\
|
= =
cell unit of volume
cell unit of mass
n = number of atoms in unit cell

A = Atomic Weight of element (g/mol)
V
c
= volume of unit cell
N
av
= Avogadros number (6.023 x 10
23
atoms/mol)
e.g., copper, FCC 4 atoms/cell
n = 4
Cu atoms have mass 63.5 g/mol

Vol. of cell = a
3
, for FCC a =2R\2
Atomic radius of copper = 0.128 nm
( )
3 6
23
3
9 -
10 89 . 8
10 x 6.023 0.128x10 2 16
5 . 63 4

=
|
.
|
\
|
= = gm x
x
x
N V
nA
A c
Cu
= 8.89 Mgm
-3
(or 8.89 gcm
-3
or 8890 kgm
-3
)

POLYMORPHISM / ALLOTROPY

Some elements/compounds can exist in more than one
crystal form. Usually requires change in temperature or
pressure.
Carbon: Diamond (high pressure) or Graphite (low).

Can be IMPORTANT as some crystal structures more
dense (better packing, higher APF) than others, so a
change in crystal structure can often result in volume
change of material.

APF
e.g. Iron 913
o
C FCC 0.74
911
o
C BCC 0.68

i.e. expands on cooling!
CRYSTALLOGRAPHIC POINTS,
DIRECTIONS & PLANES
In crystalline materials, often necessary to specify
points, directions and planes within unit cell and in
crystal lattice
Three numbers (or indices) used to designate points,
directions (lines) or planes, based on basic geometric
notions
The three indices are determined by placing the
origin at one of the corners of the unit cell, and the
coordinate axes along the unit cell edges
POINT COORDINATES
Any point within a unit cell specified as fractional
multiples of the unit cell edge lengths
Position P specified as q r s; convention:
coordinates not separated by commas or
punctuation marks
Crystallographic Points
EXAMPLE: POINT COORDINATES
Specify point coordinates for all atom
positions for a BCC unit cell
Answer: 0 0 0, 1 0 0, 1 1 0, 0 1 0, ,
0 0 1, 1 0 1, 1 1 1, 0 1 1

CRYSTALLOGRAPHIC DIRECTIONS
Defined as line between two points: a vector
Steps for finding the 3 indices denoting a direction
Determine the point positions of a beginning point (X1 Y1 Z1)
and a ending point (X2 Y2 Z2) for direction, in terms of unit cell
edges
Calculate difference between ending and starting point
Multiply the differences by a common constant to convert them
to the smallest possible integers u, v, w
The three indices are not separated by commas and are
enclosed in square brackets: [uvw]
If any of the indices is negative, a bar is placed in top of that
index
COMMON DIRECTIONS
EXAMPLES: DIRECTIONS
Draw a [1,-1,0] direction within a cubic unit cell
Determine the indices for this direction
Answer: [120]
Crystallographic Directions
Cubic systems
directions are named based upon the
projection of a vector from the origin of the
crystal to another point in the cell.
Conventionally, a right hand Cartesian
coordinate system is used.
The chosen origin is arbitrary, but is always
selected for the easiest solution to the
problem.
Crystallographic Directions
Points within the lattice are written in the
form h,k,l, where the three indices
correspond to the fraction of the lattice
parameters in the x,y,z direction.

Miller Indices
Procedure for writing directions in Miller
Indices
Determine the coordinates of the two
points in the direction. (Simplified if one of
the points is the origin).
Subtract the coordinates of the second
point from those of the first.
Clear fractions to give lowest integer
values for all coordinates
Miller Indices
Indices are written in square brackets
without commas (ex: [hkl])
Negative values are written with a bar over
the integer.
Ex: if h<0 then the direction is

] [ kl h
Miller Indices
Crystallographic Planes
Identify the coordinate intercepts of the
plane
the coordinates at which the plane intercepts
the x, y and z axes.
If a plane is parallel to an axis, its intercept is
taken as .
If a plane passes through the origin, choose an
equivalent plane, or move the origin
Take the reciprocal of the intercepts
Miller Indices
Clear fractions due to the reciprocal, but do
not reduce to lowest integer values.
Planes are written in parentheses, with
bars over the negative indices.
Ex: (hkl) or if h<0 then it becomes
ex: plane A is parallel to x, and
intercepts y and z at 1, and therefore is
the (011). Plane B passes through the
origin, so the origin is moved to O,
thereby making the plane the
) ( kl h
) 12 1 (
Miller Indices

CRYSTALLOGRAPHIC DIRECTIONS

Line between two points or vector.
Using 3 coordinate axes, x, y, and z.

Position vector so that it passes through origin
(parallel vectors can be translated).
Length of vector projected onto the three axes
(x, y and z) is determined in terms of unit cell
dimensions (a, b and c).
Multiply or divide by common factor to reduce
to lowest common integers.
Enclose in SQUARE brackets with no commas
[uvw], and minus numbers given by bar over
number; e.g.
] 2 1 [2 [111], ], 2 11 [
Parallel vectors have same indices.
Changing sign of all indices gives opposite
direction.

If directions are similar, (i.e., same atomic
arrangements - for example, the edges of a BCC
cube) they belong to a FAMILY of directions:
> < = 100 ] 1 [00 [001], ], 0 1 [0 [010], ], 00 1 [ , ] 100 [
i.e. with < > brackets can change order and sign
of integers.
e.g. cube internal diagonals <111>
cube face diagonals <110>
CRYSTAL PLANES

Planes specified by Miller Indices (hkl)
(Reciprocal Lattice).

Any two planes parallel to each other are
equivalent and have identical Miller indices
CRYSTALLOGRAPHIC PLANES
Crystallographic planes specified by 3
Miller indices as (hkl)
Procedure for determining h,k and l:
If plane passes through origin, translate
plane or choose new origin
Determine intercepts of planes on each of
the axes in terms of unit cell edge lengths
(lattice parameters). Note: if plane has no
intercept to an axis (i.e., it is parallel to that
axis), intercept is infinity ( )
Determine reciprocal of the three intercepts
(2 4 2)
If necessary, multiply these three numbers
by a common factor which converts all the
reciprocals to small integers (1 2 1)
The three indices are not separated by
commas and are enclosed in curved
brackets: (hkl) (121)
If any of the indices is negative, a bar is
placed in top of that index
1/2
1/2
1/4
(1 2 1)
X
Y
Z
THREE IMPORTANT CRYSTAL
PLANES
( 1 0 0) (1 1 1)
(1 1 0)
FAMILY of PLANES
Parallel planes are equivalent
EXAMPLE: CRYSTAL
PLANES
Construct a (0,-1,1) plane
FCC & BCC CRYSTAL PLANES
Consider (110) plane
Atomic packing different in the two cases
Family of planes: all planes that are
crystallographically equivalentthat is having the
same atomic packing, indicated as {hkl}
For example, {100} includes (100), (010), (001) planes
{110} includes (110), (101), (011), etc.

LINEAR ATOMIC DENSITIES

Tells us how well packed atoms are in a
given direction. If LD = 1 then atoms are
touching each other.

L length, selected
L centres, atom ng intersecti line of length
LD sity, Linear Den
c
l
=
PLANAR DENSITIES
Tells us how well packed atoms are on a given
plane. Similar to linear densities but on a plane
rather than just a line.
p
c
A area, selected
A plane, by d intersecte atoms of Area
PD density, Planar =
gives fraction of area covered by atoms.
e.g., BCC unit cell, (110)
plane:

2 whole atoms on plane in
unit cell.
for BCC)
3
4
= a (where
2
2
)
2
R ( 2 R
a
PD
t
=
So A
c
= 2(tR
2
) AD = a, DE = a\2

And so A
p
= a
2
\2
PACKING ON PLANES

FCC and HCP are both CLOSE-PACKED structures.
APF = 0.74
(This is the maximum if all atoms are same size).

Atoms are packed in CLOSE-PACKED planes
In FCC, {111} are close packed planes
In HCP, (0001) is close packed

Both made of close packed planes, but different
stacking sequence.
FCC planes stack as ABCABCABC
HCP planes stack as ABABABABAB

BCC is not close packed (APF = 0.68)
most densely packed plane is {110}
Single Crystals
-Properties vary with
direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:
Polycrystals
-Properties may/may not
vary with direction.
-If grains are randomly
oriented: isotropic.
(E
poly iron
= 210 GPa)
-If grains are textured,
anisotropic.
200 m
SINGLE VS POLYCRYSTALS
SINGLE CRYSTALS
This is when a piece of
material is made up of one
crystal; all the unit cells are
aligned up in the same
orientation.
POLYCRYSTAL
Many small crystals (grains)
with
different orientations joined
together. Most materials/metals
are POLYCRYSTALLINE.
Grain boundary - Regions
where grains (crystals) meet.
ANISOTROPY
Many properties depend on direction in crystal in which
they are measured.
E.g. Stiffness (rigidity) electrical conductivity, refraction.
If property varies with direction - Anisotropic.
If no variation with direction - Isotropic

Single crystals show this variation.

Polycrystalline materials are usually randomly
oriented so effect is evened out to give average values
in all directions.
So can measure peak and determine d
hkl
and
then a.

Distance between similar planes in the cubic
systems, e.g., (110) planes in adjacent unit
cells:
2 2 2
l k h
a
d
hkl
+ +
=
Angle Between Two Directions
Take two lattice vectors:
t
1
= U
1
a + V
1
b + W
1
c [U
1
V
1
W
1
]
and
t
2
= U
2
a + V
2
b + W
2
c [U
2
V
2
W
2
]

The definition of the dot product is
t
1
t
2
= |t
1
||t
2
|cos u

so
2 1
2 1
cos
t t
t t
= u
The Metric Tensor Can be of Help
| |
(
(
(
=
2
2
2
1 1 1 2 1
W
V
U
G W V U t t
Gypsum

Monoclinic
a = 5.68, b = 15.18, c = 6.29, | = 113.83
What is Angle Between [1 0 0] and [0 2 1]?

(
(
(
=
564 . 39 0 435 . 14
0 432 . 230 0
435 . 14 0 262 . 32
G
A 68 . 5 t
100
= = a
| |
A 00 . 31 t
A 292 . 961
1
2
0
1 2 0 t t t
1 2 0
2
1 2 0 1 2 0
2
1 2 0
=
=
(
(
(
= - = G
| |
2
1 2 0
100
A 435 . 14
1
2
0
0 0 1 t t
=
(
(
(
= - G
| | | |
=
)
`
-
= Z
70 . 94
00 . 31 68 . 5
435 . 14
cos
t t
t t
cos 1 2 0 0 0 1
1
1 2 0
100
1 2 0
100 1
The Angle Calculation
Miller indices for direction are specified in the
following manner:
Set up a vector of arbitrary length in the direction
of interest.
Decompose the vector into its components along
the principal axes.
Using an appropriate multiplier, convert the
component values into the smallest possible
whole number set.
[hkl] square brackets are used to designate
specific direction within the crystal.
<hkl> - triangular brackets designate an
equivalent set of directions.
The separation between adjacent planes in a
cubic crystal is given by:

The angle between planes is given by:
2 2 2
l k h
a
d
+ +
=
( )( )
2
2
2
2
2
2
2
1
2
1
2
1
2 1 2 1 2 1
cos
l k h l k h
l l k k h h
+ + + +
+ +
= u
HEXAGONAL CRYSTALS

Use a 4-axis system (Miller-Bravais).

a
1
, a
2
and a
3
axes in basal plane at 120
to each other and z axis in vertical
direction.
Directions given by [uvtw] or [a
1
a
2
a
3
c]
Can convert from three-index to four index
system.

t=-(u+v)
Indices of Crystal Plane

1.3 Index System for Crystal Planes Miler Indices
The orientation of a crystal plane is determined
by three points in the plane that are not
collinear to each other.
It is more useful to specify the orientation of a
plane by the following rules:
Find the intercepts of the axes in terms of lattice
constants a
1
, a
2
and a
3
.
Take a reciprocal of these numbers and then
reduce to three integers having the same ratio.
The result (hkl) is called the index of a plane.
Planes equivalent by summetry are denoted in
curly brackets around the indices {hkl}.
To find Miller Indices of a plane:
If the plane passes through the selected origin, construct
a parallel plan in the unit cell or select an origin in another
unit cell.
Determine where plane intercepts axes. (if no intercept
i.e.., plane is parallel to axis, then )
e.g., axis x y z
intercept a b c

Take reciprocals of intercepts (assume reciprocal of is
0):
1/a 1/b 1/c

Multiply or divide to clear fractions: (hkl) Miller indices
of plane
Indices of Planes: Cubic Crystal

001 Plane

110 Planes

111 Planes

FAMILY of planes, use {hkl}
These planes are crystallographically
similar (same atomic arrangements).
e.g., for cube faces: {100}
} 100 { ) 1 (00 (001), ), 0 1 (0 (010), ), 00 1 ( , ) 100 ( =
NOTE: In CUBIC system only, directions are
perpendicular to planes with same indices.
e.g., [111] direction is perpendicular to the
(111) plane.

HEXAGONAL CRYSTALS
Four-index system similar to directions; (hkil)
i = - (h+K)
FCC Structure
Simple Hexagonal Bravais
Lattice

Primitive Cell: Hexagonal System

HCP Crystal
Hexagonal Close Packing

HexagonalClosePacked

HCP lattice is not a Bravais lattice, because orientation of the environment
Of a point varies from layer to layer along the c-axis.
Miller indices of lattice plane
The indices of a crystal plane (h,k,l) are
defined to be a set of integers with no
common factors, inversely proportional
to the intercepts of the crystal plane
along the crystal axes:

Simple Crystal Structures
There are several crystal structures of
common interest: sodium chloride,
cesium chloride, hexagonal close-
packed, diamond and cubic zinc sulfide.
Each of these structures have many
different realizations.
HCP Close Packing
HCP Close Packing
Close Packing 2
Close Packing 3
Close Packing 4
Close Packing of Spheres
ISSUES TO ADDRESS...
How do atoms assemble into solid structures?

How does the density of a material depend on
its structure?
When do material properties vary with the
sample orientation?
TOPIC 3: STRUCTURE OF
SOLIDS
Based on Chapter 3 (Callister)
Cubic unit cell is 3D repeat unit
Rare (only Po has this structure)
Close-packed directions (directions along which atoms touch each other)
are cube edges.
Coordination # = 6
(# nearest neighbors)
SIMPLE CUBIC (SC)
Coordination # = 8
Close packed directions are cube diagonals.
--Note: All atoms are identical; the center atom is shaded
BODY CENTERED CUBIC
STRUCTURE (BCC)
ABCABC... Stacking Sequence
FCC Unit Cell
FCC STACKING SEQUENCE
A sites
B sites
C sites
B
B
B
B
B
B B
C
C
C
A
A
2D Projection
HCP STRUCTURE
Ideally, c/a = 1.633 for close packing
However, in most metals, c/a ratio deviates from this value
Coordination # = 12
ABAB... Stacking Sequence
APF = 0.74, for ideal c/a ratio of 1.633
3D Projection 2D Projection
A sites
B sites
A sites
Callister 6e.
HEXAGONAL CLOSE-PACKED
STRUCTURE (HCP)
Close packed crystals
A plane
B plane
C plane
A plane
ABCABCABC packing
[Face Centered Cubic (FCC)]
ABABAB packing
[Hexagonal Close Packing (HCP)]
COMPARISON OF CRYSTAL
STRUCTURES
Crystal structure coordination # packing factor close packed
directions

Simple Cubic (SC) 6 0.52 cube edges

Body Centered Cubic (BCC) 8 0.68 body diagonal

Face Centered Cubic (FCC) 12 0.74 face diagonal

Hexagonal Close Pack (HCP) 12 0.74 hexagonal
side
THEORETICAL DENSITY,
Density = mass/volume
mass = number of atoms per unit cell * mass of each atom
mass of each atom = atomic weight/avogadros number
Element
Aluminum
Argon
Barium
Beryllium
Boron
Bromine
Cadmium
Calcium
Carbon
Cesium
Chlorine
Chromium
Cobalt
Copper
Flourine
Gallium
Germanium
Gold
Helium
Hydrogen
Symbol
Al
Ar
Ba
Be
B
Br
Cd
Ca
C
Cs
Cl
Cr
Co
Cu
F
Ga
Ge
Au
He
H
At. Weight
(amu)
26.98
39.95
137.33
9.012
10.81
79.90
112.41
40.08
12.011
132.91
35.45
52.00
58.93
63.55
19.00
69.72
72.59
196.97
4.003
1.008
Atomic radius
(nm)
0.143
------
0.217
0.114
------
------
0.149
0.197
0.071
0.265
------
0.125
0.125
0.128
------
0.122
0.122
0.144
------
------
Density
(g/cm
3
)
2.71
------
3.5
1.85
2.34
------
8.65
1.55
2.25
1.87
------
7.19
8.9
8.94
------
5.90
5.32
19.32
------
------
Adapted from
Table, "Charac-
teristics of
Selected
Elements",
inside front
cover,
Callister 6e.
Characteristics of Selected Elements at 20C
Example: Copper
Data from Table inside front cover of Callister (see previous slide):
crystal structure = FCC: 4 atoms/unit cell
atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
atomic radius R = 0.128 nm (1 nm = 10 cm)
-7
Compare to actual:
Cu
= 8.94 g/cm
3
Result: theoretical
Cu
= 8.89 g/cm
3
THEORETICAL DENSITY,
Why?
Metals have...
close-packing
(metallic bonding)
large atomic mass
Ceramics have...
less dense packing
(covalent bonding)
often lighter elements
Polymers have...
poor packing
(often amorphous)
lighter elements (C,H,O)
Composites have...
intermediate values
Data from Table B1, Callister 6e.
DENSITIES OF MATERIAL
CLASSES
metals
>
ceramic s
>
polymer s

CRYSTAL STRUCTURES
Plenty of crystal structures available at:
http://cst-www.nrl.navy.mil/lattice/

Polymorphism
Same compound occurring in more than one
crystal structure

Allotropy
Polymorphism in elemental solids (e.g., carbon)
Atoms may assemble into crystalline,
noncrystalline (or amorphous) structures.
We can predict the density of a material,
provided we know the atomic weight, atomic
radius, and crystal geometry (e.g., FCC,
BCC, HCP).
Material properties generally vary with single
crystal orientation (i.e., they are anisotropic),
but properties are generally non-directional
(i.e., they are isotropic) in polycrystals with
randomly oriented grains.
SUMMARY
Crystal Structures
Types of crystal structures
Face centered cubic (FCC)
Body centered cubic (BCC)
Hexagonal close packed (HCP)

Face Centered Cubic (FCC)
Atoms are arranged at the corners and
center of each cube face of the cell.
Atoms are assumed to touch along face
diagonals
Face Centered Cubic (FCC)
The lattice parameter, a, is related to
the radius of the atom in the cell
through:

Coordination number: the number of
nearest neighbors to any atom. For
FCC systems, the coordination number
is 12.
2 2R a =
Hexagonal Close Packed
Cell of an HCP lattice is visualized as a
top and bottom plane of 7 atoms,
forming a regular hexagon around a
central atom. In between these planes
is a half-hexagon of 3 atoms.

Hexagonal Close Packed
There are two lattice parameters in
HCP, a and c, representing the basal
and height parameters respectively. In
the ideal case, the c/a ratio is 1.633,
however, deviations do occur.
Coordination number and APF for HCP
are exactly the same as those for FCC:
12 and 0.74 respectively.
This is because they are both considered
close packed structures.
Close Packed Structures
Even though FCC and HCP are close
packed structures, they are quite
different in the manner of stacking their
close packed planes.
Close packed stacking in HCP takes place
along the c direction ( the (0001) plane).
FCC close packed planes are along the
(111).
First plane is visualized as an atom
surrounded by 6 nearest neighbors in both
HCP and FCC.
The second plane in both HCP and FCC is
situated in the holes above the first plane
of atoms.
Two possible placements for the third
plane of atoms
Third plane is placed directly above the first
plane of atoms
ABA stacking -- HCP structure
Third plane is placed above the holes of the
first plane not covered by the second plane
ABC stacking -- FCC structure

Some engineering applications require single crystals:
Crystal properties reveal features
of atomic structure.
(Courtesy P.M. Anderson)
--Ex: Certain crystal planes in quartz
fracture more easily than others.
--diamond single
crystals for abrasives
--turbine blades
Fig. 8.30(c), Callister 6e.
(Fig. 8.30(c) courtesy
of Pratt and Whitney).
(Courtesy Martin Deakins,
GE Superabrasives,
Worthington, OH. Used with
permission.)
Single Vs Polycrystals
Single crystal: when the periodic and repeated
arrangement of atoms is perfect and extends throughout
the entirety of the specimen
Single Crystals
-Properties vary with
direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:
Polycrystals
-Properties may/may not
vary with direction.
-If grains are randomly
oriented: isotropic.
(E
poly iron
= 210 GPa)
-If grains are textured,
anisotropic.
200 mm
Data from Table 3.3,
Callister 6e.
(Source of data is R.W.
Hertzberg, Deformation
and Fracture Mechanics
of Engineering
Materials, 3rd ed., John
Wiley and Sons, 1989.)
Adapted from Fig.
4.12(b), Callister 6e.
(Fig. 4.12(b) is courtesy
of L.C. Smith and C.
Brady, the National
Bureau of Standards,
Washington, DC [now
the National Institute of
Standards and
Technology,
Gaithersburg, MD].)
SINGLE VS POLYCRYSTALS
POLYCRYSTALLINE
MATERIALS
Nuclei form during solidification, each of which grows into crystals
Miller indices
A Miller index is a series of coprime integers that are inversely
proportional to the intercepts of the crystal face or
crystallographic planes with the edges of the unit cell.

It describes the orientation of a plane in the 3-D lattice with
respect to the axes.

The general form of the Miller index is (h, k, l) where h, k, and l
are integers related to the unit cell along the a, b, c crystal axes.

Miller Indices

Rules for determining Miller Indices:

1. Determine the intercepts of the face
along the crystallographic axes, in
terms of unit cell dimensions.
2. Take the reciprocals
3. Clear fractions
4. Reduce to lowest terms

An example of the (111) plane (h=1,
k=1, l=1) is shown on the right.

Rules for determining Miller Indices:
1. Determine the intercepts of the face
along the crystallographic axes, in
terms of unit cell dimensions.
2. Take the reciprocals
3. Clear fractions
4. Reduce to lowest terms

Another example:
Lattices
In 1848, Auguste Bravais demonstrated
that in a 3-dimensional system there are
fourteen possible lattices
A Bravais lattice is an infinite array of
discrete points with identical
environment
seven crystal systems + four lattice
centering types = 14 Bravais lattices
Lattices are characterized by translation
symmetry
Auguste Bravais
(1811-1863)
LINEAR & PLANAR DENSITIES
Linear density (LD) = number of
atoms centered on a direction
vector / length of direction
vector
LD (110) = 2 atoms/(4R) =
1/(2R)
Planar density (PD) = number
of atoms centered on a plane /
area of plane
PD (110) = 2 atoms /
[(4R)(2R\2)] = 2 atoms /
(8R
2
\2) = 1/(4R
2
\2)
LD and PD are important
considerations during
deformation and slip; planes
tend to slip or slide along
planes with high PD along
directions with high LD
Linear and Planar Atomic
Densities
Linear Density:
Directional equivalency is related to the atomic linear density in the sense that
equivalent directions have identical linear densities.
The direction vector is positioned so as to pass through atom centers.
The fraction of line length intersected by these atoms is equal to the linear
density.

Planar Density:
Crystallographic planes that are equivalent have the same atomic planar density.
The plane of interest is positioned so as to pass through atom centers.
Planar density is the fraction of total crystallographic plane area that is occupied
by atoms.

Linear and planar densities are one- and two-dimensional analogs of the atomic
packing factor.
Linear Density for BCC
Calculate the linear density for the following directions:
a. [100]
b. [110]
c. [111]
Planar Density for BCC
Calculate the planar density for the following BCC planes:
a. (100)
b. (110)

FCC
Calculate the planar density of the (110) plane for FCC.
Crystalline and Non-Crystalline
Materials
Single Crystal:
The periodic and repeated arrangements of atoms is
perfect or extends throughout the entirety of the
specimen without interruption.
All unit cells interlock in the same way and have the
same orientation.
Single crystals exist in nature, but they may also
produced artificially.
They are ordinarily difficult to grow, because the
environment must be carefully controlled.
Several Single Crystals of
Fluorite
Single crystals are needed for modern technologies today.
Electronic micro-chips uses single crystals of silicon and other semiconductors.
Polycrystalline Materials
Composed of a collection of many small crystals or grains.
Anisotropy
Physical properties of single crystals of some substances depend on the
crystallographic direction in which measurements are made.
This directionality of properties is termed anisotropy, and it is associated with the
variance of atomic or ionic spacing with crystallographic direction.
Substances in which measured properties are independent of the direction of
measurement are isotropic.

02 Crystallography

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n = number of atoms in unit cell

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