Bragg’s Law and
X-Ray Diffraction (XRD)
List of content
X-Ray Analysis
X-ray Crystallography
Bragg Diffraction
X-ray Generation
X-ray Spectra
X-ray Crystallography Methods
Single-Crystal: Laue Method
Single-Crystal: Precession
Powder
X-Ray Analysis
X-rays discovered in 1895
Fundamental to understanding of crystal
structure and symmetry
Powder diffraction analyses are a simple and
inexpensive method for identifying minerals,
especially fine-grained minerals
X-ray Crystallography
X-ray wavelengths are on the same order of
magnitude as atomic spacings.
Crystals thus make excellent diffraction
gratings
Can use the geometry of the x-ray spots to
determine geometry of grating (i.e. the
crystal)
Given
nλ = 2d sin θ
00 0 am it
f
des wdbiz.tw nIa
05Th 20 541 Im
Bragg Diffraction
ME
Diffraction from a three dimensional periodic
structure such as atoms in a crystal is called
Bragg Diffraction.
Similar to diffraction though grating.
Consequence of interference between waves
reflecting from different crystal planes.
Constructive interference is given by Bragg's
law: nλ = 2d sin θ
Where λ is the wavelength, d is the distance
between crystal planes, θ is the angle of the
diffracted wave. and n is an integer known as the
order of the diffracted beam.
Following Bragg's law, each dot (or reflection), in this
diffraction pattern forms from the constructive interference of
X-rays passing through a crystal. The data can be used to
determine the crystal's atomic structure.
X-ray Generation
X-rays – High energy*, highly penetrative
electromagnetic radiation
*E = hc/λ λ(X-rays) = 0.02-100Å (avg. ~1 Å)
λ(visible light) = 4000-7200Å
X-ray Vacuum Tube
Cathode (W)– electron
generator
Anode (Mo, Cu, Fe, Co, Cr) –
electron target,
X-ray generator
Our instrument uses a copper target
When light hits an electron, the
X-ray Spectra electron jumps to a higher energy
level, then drops back to its original,
shell, emitting light
Continuous spectra (white
radiation)– range of X-ray
wavelengths generated by the
absorption (stopping) of
electrons by the target
Characteristic X-rays –
particular wavelengths created
by dislodgement of inner shell
electrons of the target metal;
x-rays generated when outer
shell electrons collapse into
vacant inner shells
K peaks created by collapse
from L to K shell;
K K peaks created by collapse
K from M to K shell
X
X-ray Crystallography Methods
Single-Crystal: Laue Method
Several directions simultaneously fulfill Bragg equations
Good for symmetry, but poor for analysis because distorted
Fig 7.39 of Klein (2002) Manual of Mineral
Science, John Wiley and Sons
X-ray Diffraction (Bragg’s Law)
nλ = 2d sinθ
Defines the spacing (d) of atomic planes and incident
angle (θ) at which X-rays of a particular wavelength
will reflect in phase (i.e., diffract)
GE+EH = nλ
θ’
≠ nλ
GE + EH is the path difference, waves add if equal to nλ
X-ray Crystallography Methods:
Single-Crystal: Precession
Use motors to move crystal & sensor to satisfy
Bragg equations for different planes without
distortions
Fig 7.40 of Klein (2002)
Manual of Mineral Science,
John Wiley and Sons
X-ray Crystallography Methods
Powder
Easiest
Infinite orientations at once, so only need to vary
the angle of the incident beam of x-ray light.
Powder Diffraction Method
Requires random
orientation of very fine
crystals
Incident beam of a certain
X-ray wavelength will
diffract from atomic
planes oriented at the
appropriate θ angles for
the characteristic d
spacing
Random orientation of
crystals will produce more
intense diffraction peaks
for particular angles that
correspond to
characteristic atomic
planes
Powder Diffraction Plots
θ = arcsin (nλ / 2d)
λ(Cu) = 1.54Å
d - Qtz [101] = 3.342
θ = 13.32° ; 2θ = 26.64°
Quartz
Interpreting X-ray data
We will use the data obtained to
identify the mineral
determine the dimensions of the unit
cell.
