Re: Stacking fault analysis

Stanislaw Gierlotka ( xray@iris.unipress.waw.pl )
Sat, 10 Jan 1998 20:32:06 +0100 (MET)

Charles,
I am not aware of any program performing Rietveld-style analysis of
stacking faults but we have successfully dealt with the problem by
simulating diffraction patterns from faulty structures. The method is
fairly straightforward. Assuming the faults are planar you multiply the
unit cell in the direction perpendicular to the s-f plane some 1000 times
and introduce the stacking faults in such a super-cell the way you want.
Than use the Rietveld code to simulate the pattern.
The hard part is to imagine what the s-f look like and how they are
distributed in the lattice. You need the super-cell at least 1000 times
larger then the unit cell to come out with reasonably smooth simulated
curve - 2000 is even better. If you are interested I could send a
reference to our paper - I don't have it handy at the moment.
Stan