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XRD Worked Examples

The document discusses the Scherrer equation for calculating thickness (t) from X-ray diffraction data. It provides two examples: 1. For a reflection at 27° and wavelength of 0.154 nm, it calculates the thickness as 16.3 nm. 2. For a thickness of 2 mm, it calculates that the reflection would occur at an impossibly small angle of 0.047°, demonstrating the limitations of the method for thicker samples.

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Dewa Ayu Wismayanti
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31 views4 pages

XRD Worked Examples

The document discusses the Scherrer equation for calculating thickness (t) from X-ray diffraction data. It provides two examples: 1. For a reflection at 27° and wavelength of 0.154 nm, it calculates the thickness as 16.3 nm. 2. For a thickness of 2 mm, it calculates that the reflection would occur at an impossibly small angle of 0.047°, demonstrating the limitations of the method for thicker samples.

Uploaded by

Dewa Ayu Wismayanti
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOC, PDF, TXT or read online on Scribd
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The Scherrer Equation

A more useful form can be written as


t, thickness = 0.9 /(B cos )
1. B = 0.5 , = 0.154 nm, 2 = 27
= 13.5 ; cos (13.5) = 0.972
360 = 2 x 3.142
0.5 = .5 x 2 x 3.142/(360) = .00873
t = 16.3 nm
2. If t = 2 mm what is B for same reflection?
B = 0.9 /(t cos )
= 1.386/2 x 10-3 x .972 = 7.12 x 10-4 radians
7.12 x 10-4 rads = 7.12 x 10-4 x 360/(6.284) = 0.047
I.e. impossibly thin compared to resolution!
Note can write that B = Bactual = (B2observed B2resolution)

EXAMPLE: Unit Cell Size from Diffraction Data


The diffraction pattern of copper metal was measured
with x-ray radiation of wavelength of 1.315. The first
order Bragg diffraction peak was found at an angle 2 of
50.5 degrees. Calculate the spacing between the
diffracting planes in the copper metal.
The Bragg equation is:
n = 2dsin()
Rearranging this equation for the unknown spacing d:
d = n x wavelength/2sin().
= 25.25 degrees, n =1, and wavelength = 1.315
So
d= 1 x 1.315/(2 x 0.4266) = 1.541

A powder sample shows a strong PXRD reflection at 40


2 when data were collected in the usual mode. Where
would the same reflection be seen if the PXRD
experiment was carried out at a fixed angle of incidence
of 10?
In usual mode angle of incidence = 20 and angle of
reflection = 20.
Therefore at 10 we would see planes at 20 10 from
substrate surface direction. The reflection would emerge
at 20 from the plane direction i.e. at 30 from the
substrate surface direction.

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