[Ifeffit] Interpreting old XANES data with missing standards

Anatoly Frenkel anatoly.frenkel at stonybrook.edu
Fri Jun 8 09:16:31 CDT 2018


I am sure that Paul Northrup (northrup at bnl.gov) will help - he was the
beamline scientist at X15B and is likely to have the standards you need.



On Fri, Jun 8, 2018 at 9:54 AM, Don Baker <don.baker at mcgill.ca> wrote:

> Hello All,
> First let me apologize if the question below is inappropriate for this
> group, but I don't know of a better set of experts that I can ask.
> So, here is some background:
> I have some old S K-edge XANES data from NSLS X15B for S-bearing
> silicate glasses that was collected by a Ph.D. student who decided to
> leave for a good job rather than finishing their degree.  During my
> current sabbatical year I have been looking at the data and reading
> papers on the topic.  I think that I now understand, at least
> qualitatively, the changes in the spectra as a function of iron
> concentration in the glasses, but to perform quantitative modelling I
> need XANES spectra of MgS and CaS, which we did not think to collect all
> those years ago.  I have searched for XANES spectra of MgS and CaS on
> the CARS XAFS Data Library and on the XAFS Database at IIT without
> success.  I am unaware of other databases available.
> Now for for my questions:
> 1.  Does anyone know of a XANES database that contains MgS and CaS
> spectra?  (Or did I miss it in the databases I searched?)
> 2.  If I cannot find measured MgS and CaS spectra, what do you think
> about using calculated spectra (e.g., Zheng et al.,2012, NPJ
> Computational Materials, 12 -- which uses FEFF) for quantitative
> modelling?
> And information, ideas, and suggestions that you may have will be
> appreciated.
> Wishing you all the best from a spring morning in Montreal,
> Don
> --
> Melting rocks today for a better tomorrow . . .
> Don R. Baker, Professor of Geochemistry, Earth and Planetary Sciences,
> McGill University
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