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 dspacing
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 dspacing
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
dspacing 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 dspacing 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 dspacings for planes with Miller
indices (1 2 3)
Calculate the dspacings for the same planes in a
crystal with unit cell a = b = 7 , c = 9 .
Calculate the dspacings for the same planes in a
crystal with unit cell a = 7 , b = 8 , c = 9 .
Xray 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
Xrays, electrons, neutrons suitable
Diffraction from crystals
X
Y
Z
d
Incident radiation Reflected radiation
Transmitted radiation
u u
1
2
?
Xray
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. Xrays 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 dspacing equation
to solve a wide variety of problems
2d sin u = n
or
2d
hkl
sin u =
Xrays 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 dspacing 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