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3.6 Indexing single crystal
diffraction pattern
Two cases
(1) determine the crystal orientation
(crystal structure is known)
(2) identify the unknown material
(common case)
(1) determine the crystal orientation
(crystal structure is known)
1) Choose three points such as P ,P , P which together
1 2 3
with transmitted spot O form a parallelogram.
Measure the r values corresponding to these points.
i
2) Measure the angles between any two selected
ij
points.
3) Calculate the d values corresponding to r using the
i i
equation rd=L.
4) Comparing the calculated d values with the d values
found from the ASTM card files, assign the indices
hkl to the three points. By trial and error, a consistent
set of indices is chosen such that
h k l =h k l +h k l
3 3 3 1 1 1 2 2 2
5) Substitute any two hkl values into the formula
h h k k l l
cos 1 2 1 2 1 2
h2 k 2 l2 h2 k 2 l2
1 1 1 2 2 2
to work out the angle between the two hkl points. If the
calculated values are the same as the measured values,
the indexing of hkl is correct. Otherwise, re-index hkl.
6) All other points on the diffraction pattern can then be
indexed by simple vector addition.
7) Calculate the crystal direction [uvw] by use of formula
k l l h h k
1 1 1 1 1 1
[uvw] [ , , ]
k l l h h k
2 2
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