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Indexing Xray Diffraction
Indexing Xray Diffraction
PATTERNS
EML 5930 (27-750), Spring 2005
Advanced Characterization and
Microstructural Analysis
P. N. Kalu, D. Waryoba, A.D. Rollett
Objectives
• be able to index an X-ray diffraction pattern,
2 1 MCN 2d h 00 sin
' '
Scattering by a Unit Cell
• The wave vector may be expressed analytically
as:
i
Ae A cos Ai sin
where A is the amplitude and
is the phase difference, and can be written
as:
2 (hu kv lw)
This relationship is applicable to any unit cell of
any shape
Scattering
• Find expression that simplifies the addition of the
scattered waves from each of the atoms in the
unit cell.
i 2i ( hu kv lw )
Ae fe
• This expression has:
– Amplitude as f with respect to the scattering atoms.
– incorporated the phase of each wave in terms of the
hkl reflection and the uvw coordinates of the atom.
Structural Factor, F
Adding together all the waves scattered by individual
atoms gives the structure factor F:
Body Centered Cubic (BCC)
2
• (200), (400), (220) F 4f 2
2
• (100), (111), (300) F 0 No reflection!
Face Centered Cubic (FCC)
No reflection!
Allowed Diffraction planes
Allowed Diffraction planes
PART1:
INDEXING A DIFFRACTION PATTERN
FROM CUBIC MATERIALS
PROCEDURE
Two methods: Mathematical and Analytical
Mathematical
• For cubic materials, interplanar spacing is given as
(1)
or
2
Let K 2 then
4a
(1)
Mathematical cont..
• Consider Hexagonal closed packed (HCP) crystal structure
(3)
(3)