X-ray diffraction

Submitted To:- Submitted By:-

Dr.Mandeep Singh Nardev Kumar Bajaj
Roll NO-12025138
Group-C
 Contents
Introduction to X-rays
Bragg’s law
Scherrer law
XRD
• Definition
• Working
• Why XRD
• Applications
References
 Introduction to X-rays

• X-rays were discovered by

German Physicist Rontgen In
1895 and was awarded by the
noble prize in 1901
• X-rays are electromagnetic
radiations of exactly the same
nature as light but of very
shorter wavelength(10nm)
 Bragg’s Law
nʎ =2dsinɵ
English physicists Sir W.H. Bragg and his son Sir W.L. Bragg developed a
relationship in 1913 to explain why the cleavage faces of crystals appear to reflect
X-ray beams at certain angles of incidence (theta, ɵ). The variable d is the
distance between atomic layers in a crystal, and the variable lambda ʎ is the
wavelength of the incident X-ray beam; n is an integer. This observation is an
example of X-ray wave interference commonly known as X-ray diffraction (XRD),
and was direct evidence for the periodic atomic structure of crystals postulated
for several centuries
 Scherrer’s Formula
It is formula that relates
the size of sub micrometer
particles or crystallites in a
K  
solid to the broadening of t
a peak in a diffraction B  cos  B
pattern. It is named after
Paul scherrer, it is used in
the determination of size t = thickness of crystallite
of particles of a crystals in K = constant dependent on crystallite shape (0.89)
form of powder ʎ= x-ray wavelength
B = FWHM (full width at half max) or integral
breadth
ɵB= Bragg Angle
 What is XRD?

• X-ray diffraction is a rapid analytical technique

primarily used for phase identification of a crystalline
material and can provide information on unit cell
dimensions. The analyzed material is finely ground,
homogenized and average bulk composition is
determined.
• The atomic plane of crystal cause an incident beam
of x-rays to interfere with one another as they leave
the crystal. The phenomenon is called x-ray
diffraction
 Principle
• X-ray are diffracted and order of this
diffraction is measured in form of graph.
• Diffraction occurs as a result of the interaction
of radiation with electron of atom.
Block Diagram of Powder X-ray
diffraction
A Modern Automated X-ray Diffractometer

Detector

X-ray tube 2ɵ
ɵ

Sample stage
Basic Features of Typical XRD Experiment

1) Production
2) Diffraction
3) Detection
 Working of X-RAY Diffractometer
• X-ray diffractometer consist of three basic elements :
an X-ray tube, a sample holder and an X-ray detector
• X-rays are generated in a cathode ray tube by
heating filament to produce electrons and are
directed towards the target by applying a
voltage,most commonly copper is used as target in
single crystaldiffraction
• These x-rays are collimated and directed onto the
sample. As the sample and detector are rotated ,the
intensity of the reflected x-rays is recorded.
• When the geometry of the incident x-rays impinging
the sample satisfy Bragg equation, constructive
interference occurs.
• A detector records and processes this X-rays signal
and converts the signal to a count rate which is the
output to a device such as printer or computer
monitor.
Bruker’s X-ray diffraction D8-discover
instrument
XRD Pattern of NaCl Powder
Miller indices: The peak is due to X-ray
diffraction from the {220}
planes

Diffraction angle 2ɵ (degrees)

 Peak Positions
d-spacings and lattice parameters
ʎ=2dhklsinɵhkl
Fix ʎ (Cu kα) = 1.54Å dhkl= 1.54Å/2 sinɵhkl
(Most accurate d-spacings are those calculated from high-angle
peaks)
For a simple cubic (a = b = c =a0)
a0=dhkl/(h2+k2+l2)1/2
e.g., for NaCl, 2ɵ220=46o,ɵ220=23o

d220=1.9707Å, a0=5.5739Å
 Why XRD?
• Measure the average spacings between
layers or rows of atoms
• Determine the orientation of a single
crystal or grain
• Find the crystal structure of an unknown
material
• Measure the size, shape and internal
stress of small crystalline regions
 Applications
• XRD is a nondestructive technique
• To identify crystalline phases and orientation
• To determine structural properties:
Lattice parameters (10-4Å), strain, grain size,
expitaxy, phase composition, preferred orientation
(Laue) order-disorder transformation, thermal
expansion
• To measure thickness of thin films and multi-
layers
• To determine atomic arrangement
 References
• www.Wikipedia.com
• www.slideshare.com
• Notes by dr. Mandeep Singh
Thank you