[Ifeffit] Interpreting old XANES data with missing standards

[Don Baker]

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