Re: [Ifeffit] Interpreting old XANES data with missing standards

You might also ask the beamline scientist at APS Sector 9, Tianpin Wu carlo On Fri, 8 Jun 2018, Anatoly Frenkel wrote:

Don,

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

Anatoly

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On Fri, Jun 8, 2018 at 9:54 AM, Don Baker 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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