Solid State Physics

2. X-ray Diffraction

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Diffraction

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Diffraction

m
sin
W

m 1, 2, 3, ...

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Diffraction

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Diffraction using Light

Diffraction Grating
One Slit

Two Slits

m
sin
d
http://physics.kenyon.edu/coolphys/FranklinMiller/protected/Diffdouble.html

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Diffraction

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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Photons
Electrons
Neutrons

Diffraction for Crystals

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

William
Lawrence
Bragg
1980 - 1971

2d sin n
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Mo
Cu
Co
Cr

0.07 nm
0.15 nm
0.18 nm
0.23 nm

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Monochromatic Radiation

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Diffractometer

12

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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

a1 ax

a 2 ay
ur
2
G1
x
a

a 3 az
ur
2
G2
y
a

ur
2
G3
z
a

The reciprocal lattice is itself a simple

cubic lattice with lattice constant 2/a.

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Reciprocal Lattices

BCC Lattice

a1 12 a ( x y z)

a3 12 a(x y z)
ur
2
G1
y z
a

a 2 12 a (x y z)
0 a1 a2 a3 12 a 3

ur
2
G2
x z
a

ur
2
G3
x y
a

The reciprocal lattice is represented by

the primitive vectors of an FCC lattice.

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Reciprocal Lattices

FCC Lattice

2
a1
y z
a

2
a2
x z
a

0 a1 a2 a3 a 3

ur

G1 12 a ( x y z)
ur

G 3 12 a (x y z)

2
a3
x y
a

ur

G 2 12 a (x y z)

The reciprocal lattice is represented by

the primitive vectors of an BCC lattice.

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Drawing Brillouin ZonesWignerSeitz 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 of2

the
incident
at the
r sin
uwave
r
r
The
difference
inwave,
phasethe
angle
is difference is k r
For
the
diffracted
phase
points
O and r is
k r

r sin

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

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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

n (r) e

i ( k) r
n (r) e
dV

i k k r

dV

k k k

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Diffraction Conditions

When we introduce the Fourier

components for the electron density as
before, we get

f ns e

r
i ( s k) r

dV

r
s k

Constructive
Interference

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Diffraction Conditions

k k k

r
s k

r2
2
(k s ) k
r 2
or 2 ks s

r
k s k

2d sin n
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Diffraction Conditions

For a crystal of N cells, we can write down

F N cell n( r ) e

r
i s r

dV NS s

n ( r ) n j (r r j )
j 1

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Diffraction Conditions

The structure factor can now be written as

integrals over s atoms of a cell.

Ss
j

e
j

cell

n j ( r rj ) e

r
i s rj

n ( )e
j

r
i s r

r
i s

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dV

dV

r
i s

Atomic form
f j n j ( )e
factor

dV

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Diffraction Conditions

r
r
r
r
Let r j x j a1 y j a 2 z j a 3

Then, for an given h k l reflection

r
r
r r
r
r
r
s rj (ha1 k a 2 l a 3 ) ( x j a1 y j a 2 z j a 3 )
hx j ky j lz j
Ss f j e

i 2 hx j ky j lz j

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Diffraction Conditions

For a BCC lattice, the basis has identical

1 1 1
atoms
and
( x1 , yat
,
z
)

(
0
,
0
,
0
)
(
x
,
y
,
z
)

(
2
2
2
1 1
2 , 2 , 2)

The structure factor for this basis is

SG f (1 e

i 2 h k l

S is zero when the exponential is i

(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).

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Diffraction Conditions

For an FCC lattice, the basis has identical

atoms at 1 1 1 1
1 1

000, 0 2 2 , 2 0 2 , and

2 2

The structure factor for this basis is

SG f (1 e i k l e i h l e i h k )

S = 4f when hkl are all even or all odd.

S = 0 when one of hkl is either even or
odd.

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Structure Determination

Simple
Cubic

a
h2 k 2 l 2

When combined with the

Bragg law:

sin 2 2 h 2 k 2 l 2
4a

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(degrees)
11.44
16.28

X-ray powder pattern

ratios
hkl
sin determined

using Cu
K
0.0394
1
100
radiation,
= 1.542
0.0786
2
110

20.13
23.38
26.33
29.07

0.1184
0.1575
0.1967
0.2361

3
4
5
6

111
200
210
211

34.14
36.53

0.3151
0.3543

8
9

220
300,
221

38.88

0.3940

10

310

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Structure Determination (310)

2
sin 2 h k 2 l 2
4a
2
(1.5420)
10
0.3940
2
4a
a 3.88 angstroms
2

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