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Solid State Physics
2. X-ray Diffraction
Diffraction
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Diffraction
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1 2 3 sin , , , ...
m
m
W

u = =
Diffraction
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Diffraction using Light
http://physics.kenyon.edu/coolphys/FranklinMiller/protected/Diffdouble.html
One Slit
Two Slits
Diffraction Grating
d
m
u = sin
Diffraction
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The diffraction pattern formed by an opaque disk consists
of a small bright spot in the center of the dark shadow,
circular bright fringes within the shadow, and concentric
bright and dark fringes surrounding the shadow.
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Diffraction for Crystals
Photons
Electrons
Neutrons
Diffraction techniques exploit the
scattering of radiation from large
numbers of sites. We will concentrate
on scattering from atoms, groups of
atoms and molecules, mainly in
crystals.
There are various diffraction
techniques currently employed which
result in diffraction patterns. These
patterns are records of the diffracted
beams produced.
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What is This Diffraction?
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Bragg Law
u n d = sin 2
William
Lawrence
Bragg
1980 - 1971
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Mo 0.07 nm
Cu 0.15 nm
Co 0.18 nm
Cr 0.23 nm
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Monochromatic Radiation
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Diffractometer
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Nuts and Bolts
The Bragg law gives us something easy to use,
To determine the relationship between diffraction
Angle and planar spacing (which we already know
Is related to the Miller indices).

But
We need a deeper analysis to determine the
Scattering intensity from a basis of atoms.
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Reciprocal Lattices
Simple Cubic Lattice

1 2 3

a x a y a z a a a = = =
1 2 3
2 2 2
x y z
t t t
= = = G G G
a a a
The reciprocal lattice is itself a simple
cubic lattice with lattice constant 2t/a.
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BCC Lattice

1 1
1 2 2 2
1
3 2

a ( x y z) a (x y z)

a (x y z)
a a
a
= + + = +
= +
1 2 3
2 2 2
y z x z x y
t t t
= + = + = + G G G
a a a
The reciprocal lattice is represented by
the primitive vectors of an FCC lattice.
Reciprocal Lattices
3
1
0 1 2 3 2
a a a O = = a
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FCC Lattice

1 1
1 2
2 2
1
3
2
( x y z) (x y z)
(x y z)
= + + = +
= +
G a G a
G a
1 2 3
2 2 2

a y z a x z a x y
a a a
t t t
= + = + = +
The reciprocal lattice is represented by
the primitive vectors of an BCC lattice.
Reciprocal Lattices
3
0 1 2 3
a a a O = = a
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Drawing Brillouin Zones
WignerSeitz cell
The BZ is the
fundamental unit cell
in the space defined
by reciprocal lattice
vectors.
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Drawing Brillouin Zones
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Back to Diffraction
Diffraction is related to the electron density.
Therefore, we have a...
The set of reciprocal lattice vectors
determines the possible x-ray reflections.
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The difference in path length of the of the incident wave at the
points O and r is
sin r
The difference in phase angle is
r k
sin 2
=

tr
For the diffracted wave, the phase difference is
k r
'

So, the total difference in phase angle is
r ) k k (
'

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Diffraction Conditions
Since the amplitude of the wave scattered from
a volume element is proportional to the local
electron density, the total amplitude in the
direction k ' is
( )
}
}
A

'

=
=
dV e n
dV e n f
i
i
r ) k (
r k k
) r (
) r (
k k k
'
= A +
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Diffraction Conditions
When we introduce the Fourier components for
the electron density as before, we get
( k) r

i s
s
s
f n e dV
A
=

}
k s = A
Constructive
Interference
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Diffraction Conditions
k k k
'
= A +
k k s
'
+ =
k s = A
u n d = sin 2
2 2
2
(k )
or 2k
s k
s s
+ =
=
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( )
r
cell
( r )
i s
s
F N n e dV NS

= =
}
Diffraction Conditions
For a crystal of N cells, we can write down
) r r ( ) r (
1
j
s
j
j
n n =

=
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( )
( ) ( )
r
cell j
r
( r r )
( )
j
i s
s j
j
i s i s
j
j
S n e dV
e n e dV

=
=

}
Diffraction Conditions
The structure factor can now be written as
integrals over s atoms of a cell.
( )

( )
i s
j j
f n e dV

=
}
Atomic form
factor
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Diffraction Conditions
Let

Then, for an given h k l reflection
1 2 3
a a a
j
j j j
r x y z = + +
1 2 3 1 2 3
r ( a a a ) ( a a a )
j j j j
j j j
s h k l x y z
hx ky lz
- - -
= + + + +
= + +
( )
2
j j j
i hx ky lz
s j
j
S f e
t + +
=

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Diffraction Conditions
For a BCC lattice, the basis has identical atoms
at and

The structure factor for this basis is


S is zero when the exponential is it (odd
integer) and S = 2f when h + k + l is even.
So, the diffraction pattern will not contain lines
for (100), (300), (111), or (221).
) 0 , 0 , 0 ( ) , , (
1 1 1
= z y x ) , , ( ) , , (
2
1
2
1
2
1
2 2 2
= z y x
( )
) 1 (
2 l k h i
G
e f S
+ +
+ =
t
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Diffraction Conditions
For an FCC lattice, the basis has identical atoms
at

The structure factor for this basis is


S = 4f when hkl are all even or all odd.
S = 0 when one of hkl is either even or odd.
0 and , 0 , 0 , 000
2
1
2
1
2
1
2
1
2
1
2
1
( ) ( ) ( )
) 1 (
k h i l h i l k i
G
e e e f S
+ + +
+ + + =
t t t
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Structure Determination
2 2 2

l k h
a
d
+ +
=
Simple
Cubic
( )
2 2 2
2
2
4
sin l k h
a
+ + =

u
When combined with the
Bragg law:
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u
(degrees)

sin
2
u

ratios

hkl
11.44 0.0394 1 100
16.28 0.0786 2 110
20.13 0.1184 3 111
23.38 0.1575 4 200
26.33 0.1967 5 210
29.07 0.2361 6 211
34.14 0.3151 8 220
36.53 0.3543 9 300, 221
38.88 0.3940 10 310
X-ray powder pattern
determined using Cu Ko
radiation, = 1.542
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Structure Determination (310)
( )
( )
angstroms 88 . 3
10
4
) 5420 . 1 (
3940 . 0
4
sin
2
2
2 2 2
2
2
=
=
+ + =
a
a
l k h
a

u
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