Re: [Ifeffit] Two-Phase EXAFS fitting

I think that from mathematic point of view creating one so2 variable and second x, as weight, limited within (0,1) is the same as both fits has 2 independent so2 variables, one for each phase. Of course your description is practical if we know the amount of phases. However, it comes another question - are EXAFS paths good distinguishable? regards kicaj W dniu 13-07-29 17:03, Scott Calvin pisze:

Yes Taehoon, that is the right approach.

Just multiply the S02 of each path by the ratio of that phase that is present. For example, the S02 field for a path from one phase might read "amp * x" where amp is the overall S02 and x is as you specified below. Then the S02 field for paths from the other phase would be "amp * (1-x)".

--Scott Calvin Sarah Lawrence College

On Jul 29, 2013, at 10:49 AM, Taehoon Kim mailto:lucky.hoon@yahoo.co.uk> wrote:

Dear users in Ifeffit forum,

I'm working at a cathode material represented by xLi2MnO3.(1-x)LiMO2 (M = Mn, Ni, and Co). This material can be described as a solid solution between Li2MnO3 and LiMO2. The main phase is the LiMO2 (M = Mn, Ni, and Co), which shows a trigonal crystal structure (R-3m). The integrated phase is the Li2MnO3, which exhibits a monoclinic structure (C2/m).

What would be the right way to perform the EXAFS fitting using Artemis for the multi-phase materials ?

I was thinking creating two crystal structure set using ATOMS, and perform feff calculation for each, and then choose scattering path from each atom set. I wonder whether this is an appropriate approach ? and how can I apply the ratio of each phase (let's say x is 0.6) in the fitting process ?

Thank you in advance !

Kind Regards Taehoon

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