>We are working on graphite intercalates with adsorbed gases. The XRD
>shows nicely indexable peaks with Warren-like lineshapes. Does anybody
>know how to model these profiles in a standard package. We have
>been using GSAS.
rplies by
Alan Hewat
Armel Lebail
further comments:
DIFFaX (Treacy et al.) and SIMVAX(1) (Espinat et al.) are certainly among the
most flexible programs for simulation of disordered systems. If you are
just starting to face such kind of profiles, then look into these software.
Moreover, you might want to look at the review of the theory: Drits and
Tchoubar "X-ray diffraction by disordered lamellar structures" Springer-
Verlag, 1990 (one full chapter devoted to carbons); and to recent applications
(including Rietveld-like minimization) to microdivided carbons:
Shi, Reiners and Dahn, Journ. Appl. Cryst. 26, 827-836, 1993.
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