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XRD
SAXS
RAMAN
FTIR
Spectroscopy
OR
Constructive Destructive
X-rays are electromagnetic waves just like visible light. But the wavelength is much
shorter (~ order of 1 A0)
Why X-rays
The crystal can diffract X-rays because the inter planer spacing in a
crystal lattice is of the same order as that of wavelength.
In crystals the typical interatomic spacing ~ 2-3 so the suitable
radiation is X-rays
Hence, X-rays can be used for the study of crystal structures
Braggs Law
G D
B
S
H
Constructive
interference
C
d
D E
Destructive
interference
F
E
E F D
D F
Or
n = 2 d sin n is a integer
e-
Atom
X-Ray sources with different for XRD studies
Secondary
Incoming X-rays emission
Sets Electron cloud into oscillation
Miller Indices , (hkl) ; a set of numbers which quantify the intercepts and thus
may be used to uniquely identify the plane or surface.
System: cubic crystal system (one having a cubic unit cell with
dimensions a x a x a )
Identify the intercepts on the x- , y- and z-
axes: a , ,
Specify the intercepts in fractional co-
ordinates ( x/a , y/b , z/c )
a/a , /a, /a i.e. 1 , , . (for cubic cell
x=y=z=a)
Take the reciprocals of the fractional
intercepts (100)
?
Miller indices : (1 1 0)
?
?
In a cubic cell draw (124) plane.
Bragg Example
Bragg Example
d = / (2 Sin B) = 1.54
= 1.54 / ( 2 * Sin ( 38.3 / 2 ) )
= 2.35
XRD Data analysis:
Mn o
Unit cell
2
Principle planes are (1 1 1), (1 1 0), (1 0 0)
Interpret different maxima's and find out the inter planer distance (d).
Scherrers Formula
K
t
B cos B
t = thickness of crystallite
K = constant dependent on crystallite shape (0.89)
l = x-ray wavelength
B = FWHM (full width at half max) or integral breadth
qB = Bragg Angle
Scherrers Formula
What is B?
half max
Noise
Data Analysis
10000
9000
8000
98.25 (400)
7000
6000
Counts
5000
4000
3000
2000
1000
0
95 95.5 96 96.5 97 97.5 98 98.5 99 99.5 100 100.5 101 101.5 102
2 Theta
Scherrers Example
0.89
t
B cos B
t = 0.89* / (B Cos B) = 1.54
= 0.89*1.54 / ( 0.00174 * Cos (98.25/ 2 ) )
= 1200