X Ray Diffraction

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X Ray Diffraction

© All Rights Reserved

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The Basics

Followed by a few examples of

Data Analysis

by

Wesley Tennyson

NanoLab/NSF NUE/Bumm

X-ray Diffraction

Braggs Law

Lattice Constants

Laue Conditions

- 2 Scan

Scherrers Formula

Data Analysis Examples

NanoLab/NSF

NUE/Bumm

Braggs Law

n = 2 d sin

Constructive interference only occurs for certain s

correlating to a (hkl) plane, specifically when the path

difference is equal to n wavelengths.

Bragg conditions

The diffraction condition can be written in vector

form

2kG + G2 = 0

kk G-

is the reflected wave vector

is a reciprocal lattice vector such that where

G = k = k - k

NanoLab/NSF

the diffraction condition is met

NUE/Bumm

Lattice Constants

The distance between planes of atoms is

d(hkl) = 2 / |G|

Since G can be written as

G = 2/a (h*b1+ k*b2 +l*b3)

Substitute in G

d(hkl) = a / (h2 + k2 + l2)(1/2)

Or

a = d * (h2 + k2 + l2)(1/2)

NanoLab/NSF

a is the spacing between nearest neighbors

NUE/Bumm

Laue Conditions

a1k = 21

a2k = 22

a3k = 23

Each of the above describes a cone in reciprocal

space about the lattice vectors a1, a2, and a3.

the are integers

i

When a reciprocal lattice point intersects this cone the

diffraction condition is met, this is generally called

the Ewald sphere.

NanoLab/NSF

NUE/Bumm

When a diffraction

condition is met there can

be a reflected X-ray

suppress reflections

is known

is measured in the

experiment (2)

d is calculated

NanoLab/NSF

a is

NUE/Bumm

calculated

n

d

2 sin

a d h k l

2

- 2 Scan

The - 2 scan maintains these angles with the

sample, detector and X-ray source

Normal to surface

Only planes of atoms that share this normal will be seen in the - 2 Scan

NanoLab/NSF

NUE/Bumm

- 2 Scan

The incident X-rays may reflect in many directions

but will only be measured at one location so we

will require that:

Angle of incidence (i) = Angle of reflection (r)

This is done by moving the detector twice as fast

in as the source. So, only where i = r is the

intensity of the reflect wave (counts of photons)

measured.

NanoLab/NSF

NUE/Bumm

- 2 Scan

NanoLab/NSF

NUE/Bumm

Scherrers Formula

K

t

B cos B

t = thickness of crystallite

K = constant dependent on crystallite shape (0.89)

= x-ray wavelength

B = FWHM (full width at half max) or integral breadth

B = Bragg Angle

Scherrers Formula

What is B?

B = (2 High) (2 Low)

Peak

2 high

2 low

B is the difference in

angles at half max

Noise

Peak broadening by other factors

Causes of broadening

Size

Strain

Instrument

broadening due to crystallite size

Within 20%-30% accuracy at best

Corman, D. Scherrers Formula: Using XRD to Determine Average Diameter of Nanocrystals.

Data Analysis

Plot the data (2 vs. Counts)

Determine the Bragg Angles for the peaks

Calculate

Apply Scherrers Formula to the peaks

Bragg Example

Bragg Example

d = / (2 Sin B)

= 1.54

= 1.54 / ( 2 * Sin ( 38.3 / 2 ) )

= 2.35

Simple Right!

Scherrers Example

Scherrers Example

0.89

t

B cos B

t = 0.89* / (B Cos B)

= 1.54

= 1200

B = (98.3 - 98.2)*/180 = 0.00174

Simple Right!

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