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Suggested Reading
Pages 303
P
303-312
312 iin D
DeGraef
G f&M
McHenry
H
Pages 59-61 in Engler and Randle
Fhkl fi e
2 i ( hui kv j lwi )
i 1
i
amplitude
li d off the
h wave scatteredd by
b one electron
l
Fhkl fi e
2 i ( hui kv j lwi )
i 1
0,0,0
No matter what atom coordinates or plane indices you substitute into the
structure factor equation for simple cubic crystals, the solution is always
non-zero.
Thus, all reflections are allowed for simple cubic (primitive) structures.
5
Fhkl fi e
2 i ( hui kv j lwi )
i 1
0,0,0;
, , .
Fhkl fe 2 i (0) fe
h k l
2 i
2 2 2
i h k l
F
f 1 e
hkl
Fhkl fi e
2 i ( hui kv j lwi )
i 1
0,0,0;
,,0;
,0,;
0,,.
Fhkl ffe
2 i 0
fe
f
h k
2 i
2 2
fe
f
h l
2 i
2 2
fe
f
k l
2 i
2 2
Fhkl f 1 e i h k e i hl e i k l
i h k
Fhkl f 1 e
i h l
i k l
Fhkl fi e
2 i ( hui kv j lwi )
i 1
Na at 0,0,0 + FC transl.;
0,0,0;
,,0;
0
,0,;
0,,.
Cl at ,, + FC transl.
,,;
11
1,1,;
1,,1;
,1,1.
,,
00
0,0,
0,,0
,0,0
The re-assignment
g
of coordinates is
based upon the equipoint concept in
the international tables for
crystallography
Fhkl fi e
For Na:
2 i ( hui kv j lwi )
i 1
f Na e 2 i ((0)) e i ( h k ) e i ( h l ) e i ( k l )
f Na 1 e i ( h k ) e i ( h l ) e i ( k l )
For Cl:
i ( h k l )
fCl e
2 i ( h k l )
2
2 i ( h k l )
2
2 i ( h k l )
2
fCl e i ( h k l ) e i ( 2 h 2 k l ) e i ( 2 h k 2l ) e i ( h 2 k 2l )
fCl e i ( h k l ) e i ( l ) e i ( k ) e i ( h)
Fhkl fi e
Therefore Fhkl:
2 i ( hui kv j lwi )
i 1
Fhkl f Na 1 e i ( h k ) e i ( hl ) e i ( k l )
f Cl e i ( h k l ) e i ( l ) e i ( k ) e i ( h)
11
12
(200)
100
90
NaCl
CuK radiation
80
Intensity (%)
I
70
(220)
60
50
40
30
20
(420)
(222)
(422)
10
(111)
(400)
(311)
0
20
30
40
50
(333)
(511)
(331)
60
70
(600)
(442)
80
90
(440)
(531)
100
110
2 ()
120
13
Fhkl fi e
F
hkl
0,0,0;
,,0;
,0,;
0,,.
i 1
2 i ( hui kv j lwi )
hk
h l
kl
i
i
i
2
2 i (0)
2 2 f e
2 2 f e
2 2
f Ae
fBe
B
B
F
hkl
i(h k ) i(h l ) i (k l )
f A fB e
e
e
14
i (h k ) e i (h l ) e i (k l )
F
f A fB e
hkl
(1 0 0)
Fhkl = fA + fB(-1-1+1) = fA fB
(1 1 0)
Fhkl = fA + fB(1-1-1) = fA fB
(1 1 1)
Fhkl = fA + fB(1+1+1) = fA +3 fB
(2 0 0)
Fhkl = fA + fB(1+1+1) = fA +3 fB
(2 1 0)
Fhkl = fA + fB((-1+1-1)
1 1 1) = fA fB
(2 2 0)
Fhkl = fA + fB(1+1+1) = fA +3 fB
(2 2 1)
Fhkl = fA + fB(1-1-1) = fA fB
(3 0 0)
Fhkl = fA + fB(-1-1+1) = fA fB
(3 1 0)
Fhkl = fA + fB(1-1-1) = fA fB
(3 1 1)
Fhkl = fA + fB(1+1+1) = fA +3 fB
(2 2 2)
Fhkl = fA + fB(1+1+1) = fA +3 fB
15
Intensity (%)
(111)
100
90
80
70
60
50
(200)
40
30
(311)
(220)
20
10
0
20
(100)
(110)
(300)
(221)
(210) (211)
25
30
35
40
45
50
55
60
65
70
75
80
(222)
((320)) (321)
((310))
85
90
95
100
105
110
2 (())
115
16
Atom positions:
Mo atoms at 0,0,0; ,,
Si atoms
t
att 0,0,z;
00 0
0,0,z;
0
,,+z;
,,-z;
z=1/3
1/3
MoSi2 is actually body centered tetragonal with
z
x
c
c
z
z
x
z
y
y
b
Fhkl f i e
2 i ( hui kv j lwi )
i 1
2 i h k l
2 i (0)
2 2 2
F
f e
f e
hkl Mo
Mo
2 i h k 5l
2 i h k l
2 i ( l )
2 i ( l )
2 2 6 f e
2 2 6
3 f e
3 f e
Si e
Si
Si
Si
l
i h k l
2 i ( l ) i h k 5l
i h k l
2 i ( 3 )
3 e
3
3 e
e
F f
1 e
f Si e
Mo
Now we can plug in different values for h k l to determine the structure factor.
For
F hkl=100
5( 0 )
(0)
(0)
(0)
i1 0 3
i10 3
2 i ( 3 )
2 i ( 3 )
i1 0 0
f Si e
e
e
e
Fhkl f Mo 1 e
Fhkl2 0
You will soon learn that intensity is proportional to Fhk2 l ; there is NO REFLECTION!
18
0
3
3
f Si e
e
e
e
Fhkl f Mo e e
f Mo (1 e i ) f Si (2COS ( 23 ) e 2 i )
f Mo (1 1) f si (1 1) 0
Fhkl2 0 NO REFLECTION!
For h k l = 1 1 0
f Mo (1 e 2 i ) f Si (e(0) e(0) e 2 i e 2 i )
f Mo (2) f si (4)
(103)
100
90
MoSi2
CuK radiation
80
(110)
70
Intensity (%)
I
(101)
60
50
40
(002)
(213)
30
(112)
20
(200)
(116)
(202) (211)
10
0
20
(006)
30
40
50
60
70
(206)
(301)
(204)
(222)
80
90
(303)
(312)
100
110
(314)
2 ()
120
20
2000 JCPDS-International
JCPDS International Centre for Diffraction Data.
Data All rights reserved
PCPDFWIN v. 2.1
21
Fhkl fi e
2 i ( hui kv j lwi )
i 1
3 3 2
Fhkl fi 1 e 3 3 2
We simplify
p y this expression
p
by
y letting:
g
h 2k 1
g
3
2
Fhkl fi 1 e
2 ig
h 2k l
F 4 fi cos
2
3
2
hkl
when h 2k
when h 2k
when h 2k
when h 2k
3n and l odd
3n 1 and l even
3n 1 and l odd
3n and l even
Bravais Lattice
Reflections Present
Reflections Absent
Simple
p
Primitive,, P
Anyy h,k,l
None
Body-centered
Body centered, I
h+k+l = even
h+k+l = odd
Face-centered
Face-centered, F
h,k,l unmixed
h,k,l mixed
NaCl
FCC
h,k,l unmixed
h,k,l mixed
Zincblende
FCC
Base-centered
Base-centered
h,k mixed
Hexagonal close-packed
Hexagonal
26
27
Exercises
For CaF2 calculate the structure factor and
determine the selection rules for allowed
reflections.
28