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3 Diffraction

3 Diffraction

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XRD,CRYSTAL DIFFRACTION and m\MANY MORE
XRD,CRYSTAL DIFFRACTION and m\MANY MORE

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11/10/2012

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Diffraction
§
A basic understanding of diffraction physicsis required if crystal structure solution andrefinement is to be understood.
Wave characteristicsInterference between wavesDouble slit experimentDiffraction at a single slitThe envelope function

Diffraction and samplingOptical transformsScattering of X-rays and neutrons by atoms
§
X-rays are scattered electrons in atoms
–the electron cloud is about the same size as thewavelength of the X-rays
§
Neutrons are scattered by nuclei
–nuclei are much smaller than the neutronwavelength –for magnetic materials electron spin interactswith neutron spin and gives scattering
Phase change on scatteringX-ray scattering by atomsX-ray and neutron form facto
§
The form factor is related to the envelopefunction for an atom

Neutron scattering lengthsDiffraction from crystals
§
A crystal is a three dimensional diffractiongrating
§
The lattice periodicity of the crystaldetermines the sampling regions of thediffraction pattern
§
The unit cell contents give you the envelopefunction
Laueequations
§
Lauefirst mathematically describeddiffraction from crystals
–consider X-rays scattered from every atom inevery unit cell in the crystal and how theyinterfere with each other  –to get a diffraction spot you must haveconstructive interference –Laueequations:
»PD
1
= h
1
l
, PD
2
= h
2
l,
PD
3
= h
3
l
Laueand Bragg diffractionThe Bragg equation
§
Bragg discovered that you could consider the diffraction to have arisen from reflectionfrom lattice planes
§
ReformulatedLaueequations
2d
hkl
sin
q
hkl
=n
l
The orientation of lattice planes
It is possible to describe certain directions and planeswith respect to the crystal lattice using a set of threeintegers referred to as Miller Indices