Extending what Scott said, I find it useful to make the coefficients
abs(fracoxide) and abs(1-abs(fracoxide)) to avoid false minima with
negative S0^2.
mam
On 9/4/2021 1:21 PM, Scott Calvin wrote:
Hi Zihao,
Do it by folding the molar ratio in to the amp parameter for each CIF. Of
course S02 is part of that parameter, too.
So the amp for PtO2 might be parameterized as S02 * fracoxide and the amp for
Pt3Fe as S02 * (1-fracoxide)
You could either assume the S02 is the same for the two phases (as I implicitly
did by writing it with only one S02 variable), or you could use a standard for
each (from a sample prepared and measured in a similar way) to fix the S02 for
each phase.
Best,
Scott Calvin
Lehman College of the City University of New York
On Sep 4, 2021, at 4:02 PM, Zihao Yan <zihao.yan....@gmail.com> wrote:
Dear Ifeffit members:
I have a sample which is a mixture of PtFe and PtO2. In order to do the EXAFS
fitting, I imported 2 CIF files on Artemis and generated the following 3 paths:
From PtO2: Pt-O @ 2.07 nm
From Pt3Fe: Pt-Pt @ 2.736 nm, Pt-Fe @ 2.736 nm
Then, I used these 3 bonds to do the fitting as in the online tutorial (which
used 1 CIF file). The fitting result is good in terms of R^2 but it is not
scientifically correct.
I think I didn't set up a parameter which determines the ratio between
CIF(PtO2) and CIF(Pt3Fe). I mean there should be a parameter that regulates how
much each CIF contributes to the fitting or the molar ratio between PtO2 and
Pt3Fe in my system.
Could someone please give me some suggestions on how to do EXAFS fitting with 2
CIF files? Is there anywhere I can set up the molar ratio between PtO2 and
Pt3Fe?
Yours sincerely,
Zihao Yan
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