[Ifeffit] [IFEFFIT] question about chemically unordered systems
newville at cars.uchicago.edu
Tue Aug 7 09:20:15 CDT 2012
On Tue, Aug 7, 2012 at 8:42 AM, Meutzner, Falk <f.meutzner at hzdr.de> wrote:
> Dear IFEFFIT Community,
> is there a way to calculate the spectrum for chemically disordered systems?
> We have a simple binary bcc structure. It crystallises either in
> superstructure (CsCl) or chemically disordered (W type) with both atoms
> randomly taking part of either (0,0,0) or (0.5,0.5,0.5). It is easy to get
> the superstructured model for artemis, but we have no clue how to model the
> disordered system...
> Thanks a lot for your help, we really appreciate it.
> Best regards
Feff generates the EXAFS contributions for an individual atom in a
cluster of atoms. To model a range of local structures that an atomic
species might have in a disordered (or even moderately complex ordered
structure, such as two inequivalent sites in a unit cell), one has to
do a calculation for each candidate environment for the absorbing
species and average the results accordingly.
To model the disordered system, I think you would need to run one
calculation with the central atom at the (0, 0, 0) site and one at the
(1/2, 1/2, 1/2) site. You can then add the weighted contributions
from the corresponding paths from each calculation. One of the
things EXAFS might be able to distinguish (depending on the Z contrast
of the atoms in your structure) is whether one site is preferred over
I hope that helps get you started. If not, perhaps a more concrete
question would help.
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