[Ifeffit] Two-Phase EXAFS fitting

[Scott Calvin]

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 <lucky.hoon at yahoo.co.uk<mailto:lucky.hoon at 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