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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-
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
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
Causes of broadening
Size
Strain
Instrument
Data Analysis
Plot the data (2 vs. Counts)
Determine the Bragg Angles for the peaks
Calculate
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!