Index Miller XRD

Objectives
By the end of this section you should:

understand the concept of planes in crystals
know that planes are identified by their Miller
Index and their separation, d
be able to calculate Miller Indices for planes
know and be able to use the d-spacing
equation for orthogonal crystals
understand the concept of diffraction in crystals
be able to derive and use Braggs law
Lattice Planes and Miller Indices
Imagine representing a crystal structure on a grid
(lattice) which is a 3D array of points (lattice points).
Can imagine dividing the grid into sets of planes in
different orientations
All planes in a set are identical
The planes are imaginary
The perpendicular distance between pairs of adjacent
planes is the d-spacing
Need to label planes to be able to identify them
Find intercepts on
a,b,c: 1/4, 2/3, 1/2

Take reciprocals 4,
3/2, 2

Multiply up to
integers: (8 3 4)
[if necessary]
Exercise - What is the Miller index of the plane below?
Find intercepts on
a,b,c:

Take reciprocals

Multiply up to
integers:
Plane perpendicular to y
cuts at , 1,
(0 1 0) plane
General label is (h k l) which intersects at a/h, b/k, c/l
(hkl) is the MILLER INDEX of that plane (round brackets,
no commas).
This diagonal cuts at 1, 1,
(1 1 0) plane
NB an index 0 means that the
plane is parallel to that axis
Using the same set of axes draw the planes with the
following Miller indices:
(0 0 1)
(1 1 1)
Using the same set of axes draw the planes with the
following Miller indices:
(0 0 2)
(2 2 2)
NOW THINK!! What does this mean?
Planes - conclusions 1
Miller indices define the orientation of the plane within
the unit cell
The Miller Index defines a set of planes parallel to
one another (remember the unit cell is a subset of the
infinite crystal
(002) planes are parallel to (001) planes, and so on
d-spacing formula
For orthogonal crystal systems
(i.e. o=|==90) :-

2
2
2
2
2
2
2
c
l
b
k
a
h
d
1
+ + =
For cubic crystals (special case
of orthogonal) a=b=c :-
2
2 2 2
2
a
l k h
d
1 + +
=
e.g. for (1 0 0) d = a
(2 0 0) d = a/2
(1 1 0) d = a/\2 etc.
A tetragonal crystal has a=4.7 , c=3.4 . Calculate the
separation of the:
(1 0 0)
(0 0 1)
(1 1 1) planes
A cubic crystal has a=5.2 (=0.52nm). Calculate
the d-spacing of the (1 1 0) plane
] b a [
c
l
a
k h
d
1
2
2
2
2 2
2
= +
+
=
Question 2 in handout:
If a = b = c = 8 , find d-spacings for planes with Miller
indices (1 2 3)

Calculate the d-spacings for the same planes in a
crystal with unit cell a = b = 7 , c = 9 .

Calculate the d-spacings for the same planes in a
crystal with unit cell a = 7 , b = 8 , c = 9 .

X-ray Diffraction
Diffraction - an optical grating
X
Y
|
|
1
2
a
Coherent incident light Diffracted light
Path difference XY
between diffracted
beams 1 and 2:
sin| = XY/a
XY = a sin |
For 1 and 2 to be in phase and give constructive
interference, XY = , 2, 3, 4..n
so a sin | = n where n is the order of diffraction
Consequences: maximum value of for diffraction
sin| = 1 a =
Realistically, sin |<1 a >
So separation must be same order as, but greater
than, wavelength of light.

Thus for diffraction from crystals:
Interatomic distances 0.1 - 2
so = 0.1 - 2
X-rays, electrons, neutrons suitable
Diffraction from crystals
X
Y
Z
d
Incident radiation Reflected radiation
Transmitted radiation
u u
1
2
?
X-ray
Tube
Detector
Beam 2 lags beam 1 by XYZ = 2d sin u
so 2d sin u = n Braggs Law
X
Y
Z
d
Incident radiation Reflected radiation
Transmitted radiation
u u
1
2
We normally set n=1 and adjust Miller indices, to give
2d
hkl
sin u =
2d sin u = n
e.g. X-rays with wavelength 1.54 are reflected from
planes with d=1.2. Calculate the Bragg angle, u, for
constructive interference.
= 1.54 x 10
-10
m, d = 1.2 x 10
-10
m, u=?
|
.
|
\
|

= u
= u
d 2
n
sin
n sin d 2
1
n=1 : u = 39.9
n=2 : X (n/2d)>1
Example of equivalence of the two forms of Braggs law:
Calculate u for =1.54 , cubic crystal, a=5
2d sin u = n
(1 0 0) reflection, d=5
n=1, u=8.86
o

n=2, u=17.93
o

n=3, u=27.52
o

n=4, u=38.02
o

n=5, u=50.35
o

n=6, u=67.52
o

no reflection for n>7
(2 0 0) reflection, d=2.5

n=1, u=17.93
o

n=2, u=38.02
o

n=3, u=67.52
o

no reflection for n>4
1
d
h
a
k
b
l
c
2
2
2
2
2
2
2
= + +
Use Braggs law and the d-spacing equation
to solve a wide variety of problems
2d sin u = n
or
2d
hkl
sin u =
X-rays with wavelength 1.54 are reflected from the
(1 1 0) planes of a cubic crystal with unit cell a = 6 .
Calculate the Bragg angle, u, for all orders of reflection, n.
Combining Bragg and d-spacing equation
056 . 0
6
0 1 1
2
=
+ +
=
2
2 2 2
2
a
l k h
d
1 + +
=
=18 d
2
d = 4.24
d = 4.24
|
.
|
\
|

= u

d 2
n
sin
1
n = 1 : u = 10.46
n = 2 : u = 21.30
n = 3 : u = 33.01
n = 4 : u = 46.59
n = 5 : u = 65.23
= (1 1 0)
= (2 2 0)
= (3 3 0)
= (4 4 0)
= (5 5 0)
2d
hkl
sin u =
Summary
We can imagine planes within a crystal
Each set of planes is uniquely identified by its
Miller index (h k l)
We can calculate the separation, d, for each set
of planes (h k l)
Crystals diffract radiation of a similar order of
wavelength to the interatomic spacings
We model this diffraction by considering the
reflection of radiation from planes - Braggs Law

Index Miller XRD

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Objectives

By the end of this section you should:

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