[RMCProfile-users] X-ray PDF use

[Chris Kerr]

The current version of RMCprofile has no support for x-ray PDF. The reason for this is 
that it is essentially impossible to calculate a PDF accurately from an x-ray S(Q) unless 
all the atoms in the material have the same or very similar q-dependent scattering 
factors (i.e. they are the same or at least nearby elements) or the structure is known 
beforehand.

x-ray PDF is something we are thinking of adding in version 7, although even then it 
won't be very useful except under rather strict conditions.

For very small nanoparticles you can simply set up a supercell containing a nanoparticle 
and some of the surrounding matrix. Support for larger nanoparticles is one of the 
features planned for version 7.1 or so, but I'm not involved with developing this so I 
don't know any details.

On Sunday 01 Dec 2013 19:35:40 Christopher J. Wright wrote:
> Hi,
> 
> I am working with PDF data collected from an x-ray synchrotron source.  The
> samples are nanoparticles of various size and compositions.  Is it possible
> to model these particles using RMCprofile?
> 
> Thank you very much,
> 
> Christopher J. Wright
> 
> Brown University Chemistry Department
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