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Slides 3 PDF
Slides 3 PDF
What is Diffraction?
X-ray Diffraction (XRD)
X-ray Diffraction (XRD): Generation of X-ray
Characteristics X-ray
Bragg’s law
2d sin = n
Bragg’s law
A diffracted beam may be defined as a beam
composed of a large number of scattered rays
mutually reinforcing each other
Scattering
Interaction with a single particle
Diffraction
Interaction with a crystal
Bragg’s law
❑ Diffraction occurs when light is scattered by a periodic array with long-range order,
producing constructive interference at specific angles
❑ The atoms in a crystal are arranged in a periodic array and thus can diffract light.
❑ The wavelength of X rays are similar to the distance between atoms.
❑ The scattering of X-rays from atoms produces a diffraction pattern, which contains
information about the atomic arrangement within the crystal
❑ Amorphous materials like glass do not have a periodic array with long-range order,
so they do not produce a diffraction pattern
The powder diffractometers geometry
Detector
X-ray
tube
w 2
• The incident angle, w, is defined between the X-ray source and the sample.
• The diffracted angle, 2, is defined between the incident beam and the detector angle.
• The incident angle w is always ½ of the detector angle 2 .
• In a :2 instrument (e.g. Rigaku RU300), the tube is fixed, the sample rotates at °/min
and the detector rotates at 2 °/min.
• In a : instrument (e.g. PANalytical X’Pert Pro), the sample is fixed and the tube rotates at
a rate - °/min and the detector rotates at a rate of °/min.
XRD of a single crystal
❑ Produce only one family of peaks in the diffraction pattern.
2
At 20.6 °2, Bragg’s law The (110) planes would diffract at 29.3 The (200) planes are parallel to the (100)
fulfilled for the (100) planes, °2; however, they are not properly planes. Therefore, they also diffract for this
producing a diffraction peak. aligned to produce a diffraction peak crystal. Since d200 is ½ d100, they appear at
(the perpendicular to those planes does 42 °2.
not bisect the incident and diffracted
beams). Only background is observed.
XRD of a polycrystalline material
❑ all possible diffraction peaks should be observed.
2 2 2
➢ For every set of planes, there will be a small percentage of crystallites that are properly
oriented to diffract (the plane perpendicular bisects the incident and diffracted beams).
➢ Basic assumptions of powder diffraction are that for every set of planes there is an equal
number of crystallites that will diffract and that there is a statistically relevant number of
crystallites, not just one or two.
Example: Analysis of X-ray diffraction pattern
of single phase
65.70 1.42 20
76.08 1.25 30
84.11 1.15 30
89.94 1.09 5
Procedure
Caution: It could be much more tricky if the sample is oriented or textured or your goniometer is not
calibrated
Intensity of the diffraction peaks
Structure Factor
N
Fhkl = f n e 2 i ( hun + kvn + lwn ) Intensity of the diffracted beam |F|2
1
− h,k,l : indices of the diffraction plane under consideration
− u,v,w : co-ordinates of the atoms in the lattice
− N : number of atoms
− fn : scattering factor of a particular type of atom
❑In most cases both the grown film and the metal substrate
experience strain due to the lattice mismatch
Thin Film
Substrate
❖Homoepitaxial layer
The layer and substrate are the same material and possess the
same lattice parameters.
❖Heteroepitaxial layer
The layer material is different than the substrate and usually
has different lattice parameters.
Interface
f = [ao(S) - ao(f)]/ao(f);
1. home.iitk.ac.in/~anandh/E-book/
2. Solid State Physics- Charles Kittel
3. B. D. Cullity- Elements Of X-Ray Diffraction
4. Fundamentals of Materials Science and Engineering- William D.
Callister