[RMCProfile-users] X-ray PDF use

[Xiaoke.Mu]

Hello

Actually I have similar question. I have electron diffraction data of an 
amorphous material, and I want to perform atomic structure 
reconstruction by RMC. My question is if it is possible by the current 
version (when we assume there is no multiple scattering effect).

Thank you very much,
Xiaoke Mu
Max-Planck Institute for Intelligent Systems, Stuttgart

On 12/2/2013 8:02 PM, Chris Kerr wrote:
>
> 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
>
>
>
> _______________________________________________
> rmcprofile-users mailing list
> rmcprofile-users at rmcprofile.org
> http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users