Solid State Physics

Homework #4

2)

To calculate the 2 values, Braggs law was used:

2 dsin ( ) =m (1)

Here d is the distance between lattice planes and it is equal to:

2
d= (2)
K

K, the change in magnitude of the wave vector, is equal to:

K=
( 2 2 2 2 2 2
a )( )( )
h +
b
k +
c
l (3)

Here a, b, and c are the lattice constants and h, k, and l are the miller indices. Using these we
calculate 2 using:

2=2 sin1 ( 4K ) ( 4)
a) For simple cubic with a=b=c=4 , and =1.5 the first four peaks are at:

peaks h k l 2(degrees)
1 1 0 0 21.61
0 1 0
0 0 1
2 1 1 0 30.75
0 1 1
1 0 1
3 1 1 1 37.90
4 2 0 0 44.05
0 2 0
0 0 2
b) For simple tetragonal with a=b=3.9 and c=4.2 for =1.5 the first 7 peaks are at:

peaks h k l 2(degrees)
1 0 0 1 20.57
2 1 0 0 22.18
0 1 0
3 0 1 1 30.43
1 0 1
4 1 1 0 31.56
5 1 1 1 37.97
6 0 0 2 41.85
7 2 0 0 45.24
0 2 0

Some peaks identified for the simple cubic (SC) crystal here split, the first peak in SC at
21.61 degrees split into peaks 1 and 2 for simple tetragonal (ST). Peak 2 in SC split into
peaks 3 and 4 in ST. Peak 4 in SC split into peaks 6 and 7 in ST.

c) For simple tetragonal with a=b= 4 2 and c=4 for =1.5 the first 6 peaks are
at:

peaks h k l 2(degrees)
1 1 0 0 15.24
0 1 0
2 0 0 1 21.61
1 1 0
3 0 1 1 26.55
1 0 1
4 1 1 1 30.75
2 0 0
0 2 0
5 2 1 0 34.49
1 2 0
6 0 0 2 44.05

Comparing with SC we have three super lattice peaks at 21.61 degrees, 30.75 degrees and
44.05 degrees
Matlab Code:
clear all
%%X-ray diffraction code
lamda=1.5;%wavelength in angstroms
a=4;% lattice constants in angstroms
b=4;
c=4;
n=input('number of peaks= ');
theta=zeros(n,1);
for j=1:n
h=input('h=');%input miller indices for each peak
k=input('k=');
l=input('l=');
% calculating theta
K=sqrt((h*(2*pi/a)).^2+(k*(2*pi/b)).^2+(l*(2*pi/c)).^2);
x=(K*lamda)/(4*pi);
theta(j)=asin(x);
end
%calculating 2theta and coverting to degrees
twotheta=(2*theta)*(180/pi);
save(input('filename='),'twotheta','-ascii')