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Crystal Structures: X-Ray Diffraction (XRD)

X-ray diffraction is used to determine crystal structures by analyzing the interference patterns of X-rays scattered by crystal planes. Sir William and William Lawrence Bragg developed Bragg's law, which relates the angle of diffraction to the wavelength of radiation and the spacing between crystal planes. Bragg's law allows determining the crystal structure from the diffraction pattern produced when X-rays interact with a polycrystalline sample containing many small crystallites oriented in all directions. Each diffraction peak corresponds to a set of crystal planes satisfying Bragg's law for the given wavelength.

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40 views10 pages

Crystal Structures: X-Ray Diffraction (XRD)

X-ray diffraction is used to determine crystal structures by analyzing the interference patterns of X-rays scattered by crystal planes. Sir William and William Lawrence Bragg developed Bragg's law, which relates the angle of diffraction to the wavelength of radiation and the spacing between crystal planes. Bragg's law allows determining the crystal structure from the diffraction pattern produced when X-rays interact with a polycrystalline sample containing many small crystallites oriented in all directions. Each diffraction peak corresponds to a set of crystal planes satisfying Bragg's law for the given wavelength.

Uploaded by

Nusra Faiz
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© © All Rights Reserved
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CRYSTAL STRUCTURES

X-Ray Diffraction (XRD)


Scale of Structure Organization
Sir William Henry Bragg:
• William Henry and William Lawrence Bragg Bragg’s law
(father and son) found a simple interpretation
of von Laue’s experiment.
• They assume that each crystal plane reflects
radiation as a mirror and analyze this situation for
cases of constructive and destructive interference.

Noble
prize
1915!

Conditions for reflection: 2d sin   n 


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Derivation of Bragg’s law
x
sin( )  θ
d hkl
 x  d hkl sin( )
θ

θ
dhkl
x

th difference Δ= 2x => phase shift


onstructive interference if Δ=nλ
is gives the criterion for constructive interference:

   2d hkl sin( )  n
Bragg’s law tells you at which angle θB to expect maximum
diffracted intensity for a particular family of crystal planes.
For large crystals, all other angles give zero intensity.
The powder diffractometers typically use
the Bragg-Brentano geometry

Detector
X-ray
tube

w q 2q

• The incident angle, w, is defined between the X-ray source and the sample.
• The diffracted angle, 2q, is defined between the incident beam and the detector angle.
• The incident angle w is always ½ of the detector angle 2q .
• In a q:2q instrument (e.g. Rigaku RU300), the tube is fixed, the sample rotates at q °/min
and the detector rotates at 2q °/min.
• In a q:q instrument (e.g. PANalytical X’Pert Pro), the sample is fixed and the tube rotates
at a rate -q °/min and the detector rotates at a rate of q °/min.
A single crystal specimen in a Bragg-Brentano diffractometer
would produce only one family of peaks in the diffraction
pattern.

2q

At 20.6 °2q, Bragg’s law The (110) planes would diffract at 29.3 The (200) planes are parallel to the (100)
fulfilled for the (100) planes, °2q; 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 42 °2q.
does not bisect the incident and
diffracted beams). Only background is
observed.
A polycrystalline sample should contain thousands of
crystallites. Therefore, all possible diffraction peaks should
be observed.

2q 2q 2q

• 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: Diffraction Patterns
• Each peak represents the solution to Bragg’s law for known radiation
wavelength (l = 0.154nm)
• The unique relationship between such patterns and crystal structures
provide a powerful tool for identification of the phase composition of
powders and polycrystalline materials.

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