Dear all,
Following the previous discussion (
https://www.mail-archive.com/ifeffit@millenia.cars.aps.anl.gov/msg07118.html
) on using more than one CIF file for fitting, as Scott Calvin
and Matthew Marcus suggested, we can fold the molar ratio into
the amp parameter for each CIF. Does it mean that the overall
S02 for all phases (all used CIF files in the fitting) is "set"
to 1?
Typically, for the regular fitting with one model
(cif file or any simulated feff file), we take the S02 value
from the known metal foil that has been measured simultaneously
with the unknown sample.
So if we used the mentioned method and folded the
molar ratio into the amp, does it mean in Artemis we use the
following terms?
"in Artemis: S02= abs(amp) for one phase and for
another one: S02= abs(1-abs(amp)" and leave “amp” parameter to
“guess”
Also if we are using X, Y, Z,.... CIF files, does
it mean the summation of all S02 for all X,Y,Z,... cif models
would be equal to 1? Im not sure, but I guess in this work (
https://www.sciencedirect.com/science/article/pii/S0016703702008888
), the authors used this way and fixed the overall S02 for all
phases to 1.
I would appreciate having your comment on this
method or if you have any suggestion on how to deal with the S02
value in Artemis when we are using more than 2 or 3 phases (cif
files) for the fitting process.
Thank you in advance,
Bests,
Esmael
Linkedin: www.linkedin.com/in/esmael-balaghii