Lecture 5

X-ray Diffraction (XRD)

CENG 1500

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 X-ray diffraction
• Diffraction: when a wave encounters an obstacle or a slit that is
comparable in size to its wavelength
• Atoms are the scattering centers in x-ray diffraction

X-ray burn
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 Bragg equation

• For constructive interference,

the difference in path length
between the adjacent x-ray is
some integral number of
radiation wavelengths:

Ѳ is the Brag angle, and 2Ѳ

|AB|=|BC| = d sinѲ
is the diffraction angle.

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 Interplanar spacing
• For cubic system:

• For hexagonal system:

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 Interplanar spacing and (hkl)

OP =
(c/l)

(b/k)

directional cosines:

(a/h)

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 Reflection rules
Structure Diffraction not occur Diffraction occur • Bragg’s law defines the diffraction
Simple cubic - Any h,k,l condition for primitive unit cells with
BCC h+k+l = odd number h+k+l = even number lattice points only at corners – simple
FCC h,k,l mixed h,k,l unmixed cubic and tetragonal.
HCP h+2k=3n, l is odd All other cases • The extra scattering centers (in the
face, interior or along the edge) may
cause out-of-phase scattering.

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 Diffraction patterns

Identify the location of the

diffraction peak with given λ and d

Al: Fcc, h,k,l unmixed

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 Examples
Example 1
Assume that the (111) peak of Al is at 38°. Please calculate the lattice
constant of Al. (Al has a fcc structure.)

Example 2
We know that Al and Cu both have a fcc structure. The atomic radius of
Al and Cu are 0.144 and 0.128 nm, respectively. Please label them in
the chart showing their (111) peaks.

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2ɵ
 Scherrer equation
• The size of the powder is related to the width of XRD peak for the same
material.
• The wider the XRD peak, the smaller the crystalline size.
• Scherrer equation:

• τ is the mean size of the crystalline domains

• K is a shape factor (0.9)
• λ is the x-ray wavelength, for Cukα = 0.154 nm
• β is the line broadening at half the maximum intensity (FWHM), in radians
• Ѳ is the Bragg angle
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 Scherrer equation cont’d
Example
For nanoparticles having a fcc structure, the (111) peak is at 40° (2ɵ),
the FWHM is 0.5° . Please estimate the particle size.

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 Summary
• Understand the mechanism of XRD
• Relationship between the Interplanar space and lattice constant
• Selection rules
• Scherrer equation to estimate particle size

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