CHAPTER 3

3.2)
For an end centred tetragonal lattice (with lattice parameters a, c) we can chose an alternate simple
tetragonal unit cell as shown below (smaller in size with lattice parameters a = 2a/2, c). For the
orthorhombic case a similar choice can be made but the convention is to choose the end centred unit
cell.

3.6)
This problem is about the very basic definition of Miller indices and how to derive them.
X Y Z
Intercepts 2Ǻ 3Ǻ 4Ǻ
Lattice parameters 4x 3x 2x
2 3 4
Ratio
4x 3x 2x
x
Reciprocal 2x x
2
1
Factoring common factors 2 1
2
Integer form (4 2 1)

3.10)
Geometrical Method
Note: (1 1 1) �(111) , (1 11) �(11 1)

1
Analytical Method-1
Weiss zone law states that if a direction [u v w] is contained in plane (h k l) then:
hu  kv  lw  0

Let [u v w] be the intersection of (1 11) and (1 1 1)

(1 11) � -u - v  w  0 �
� w0 �
& �� � the indices of the direction are of the form [u u 0] .
u  - v �
(1 1 1) � -u - v - w  0 �
�

As miller indices are written after factoring out common factors the miller indices are: [1 10] or the
opposite direction [ 1 10] .

Analytical Method-2
Using equation of a line in intercept form (a, b, c are intercepts along x, y, z axis respectively):
x y z
   1 . Substituting the intercepts for the two planes and solving simultaneously we get the
a b c
equation for the line of intersection:

- x - y  z  1
 - 2x - 2 y  2
- x - y - z  1
x  y  -1  y  - x - 1 (slope = -1 and intercept = -1)

2
3.11)
FCC Cu (a = 3.61Ǻ)

A = a2

�1 �
n  � �4 � ( 1)  2
(100) �4 �
2 atoms
ρ= = 0.153
a 2 o 2
A

A = √2a2

�1 � �1 �
n  � �4 � � �2 � 2
(110) �4 � �2 �
2 atoms
ρ= = 0.108
2 o 2
2a
A

1 1 3 3 2
A= ab sin 60  ( 2 a)( 2 a)  a
2 2 2 2

�1 � �1 �
n  � �3 � � �3 � 2
(111) �6 � �2 �
2 atoms
ρ= = 0.177
�3 2� o 2

� a � A
�2 �

We cannot pack atoms more closely than in the (111) plane.

3
3.13)
Direction of edge Face diagonal Body diagonal
touch between
A √2a √3a
atoms
SC (2r = a) [100] 2r 2√2r 2√3r
[110] 4 4
FCC (4r = √2a) r 4r 3r
2 2
[111] 4
r
4
2r
BCC (4r = √3a) 4r
3 3

3.18)
Radiation with λ = 1.54Ǻ, only one reflection observed from a FCC material when 2  121
121
  60.5  sin   0.87 , nl  2d sin  , n = 1 (chosen in XRD)
2
1.54  2d (0.87) , d111 =0.8846
For a crystal with FCC lattice the first reflection is from the {111} planes
a
d111   a = 1.53 Å
3
Now to prove that the next higher reflection cannot occur (refer Table 3.3, p.44).
Rule for refection to occur in FCC: (h k l) unmixed. The next reflection is expected from the {200}
planes.
d111 sin  200 2 2(0.87)
  , sin  200   1.0045
d 200 sin 111 3 3
Which is not possible  the next higher reflection (from {200} planes) is not observed.

3.23)
Given: λ =1.54 Ǻ, 111  22.1 , FCC alloy
o

Assumption: linear interpolation to get the lattice parameter of the alloy is possible.
From the periodic table at the end of the book: aCu = 3.61 Å, aNi = 3.52 Å.
The lattice parameter of the alloy, where x is the atomic percent of Cu:
am = 3.61x + 3.52(1-x) (3.23-1)
1.54 o
o
nl  2d m sin  , d m   2.048 A , a  3d  3.544 A
2(0.376) m m

Substituting in (3.32-1) we get x = 26 atom%

4
3.31)
Given: only two reflections are observed on a powder pattern of a cubic crystal at  = 34.060 and
65.510. Cr K radiation is used with λ = 2.29 Ǻ (Table 3.2, page 38).
a
Using Bragg’s law: nl  2d sin  and the d spacing formula for a cubic crystal d hkl 
h  k2  l2
2

it is seen that h 2  k 2  l 2 �Sin 2  ratios of Sin2 are proportional to ratios of h 2  k 2  l 2 .

Reflection  Sin2 Ratio Planes

1 34.06 0.3136 3 {111}
 DC structure
2 65.51 0.8281 8 {220}

From Table 3.3, page 44 it is seen that the first two reflections are from {111} and {220} planes.
�a � o
nl  2d111 sin  , 2.29  2 � �sin(34.06)  a  3.54 A
�3�
The selection rule implies that third reflection if present will be from the {311} planes.
d311 sin  220 8 11 Sin(65.5o )
  , sin 311   1.067
d 220 sin 311 11 8
Which is not possible  the next higher reflection (from {311} planes) is not observed.
3.30)
Given: FCC crystal, a =3.61Ǻ, Wavelength of X-rays- λ =1.54Ǻ
As this is the FCC crystal the planes with lowest Bragg angle are the {111} planes.
Using Bragg’s law: nl  2d sin  and noting that n = 1 and

For a cubic crystal d hkl 

a
h  k2  l2
2
 ( h2  k 2  l 2 ) max
 dmin  (Sin)max = 1. The

Substituting the value of l and Sin = 1 in Bragg’s law:

2a �3.61 �
1.54  (1)  h 2  l 2  k 2  2 � � 2.34  h 2  l 2  k 2  21.90
h l k
2 2 2
�1.54 �
The plane should be now chosen keeping in view the selection rules for an FCC crystal such that
h 2  l 2  k 2 < 21.90 .
h k l h2  l 2  k 2
4 0 0 16
3 3 1 19
4 2 0 20 
4 2 2 24 Not allowed