[Ifeffit] Two-Phase EXAFS fitting

[Carlo Segre]

Hi Taehoon:

There are probably several ways of doing the modeling but it all depends 
critically on what question you are trying to answer.  Once you have 
identified this, the modelling path will become clearer.

In general though, yes, you can make two ATOMS models and use paths from 
both.

Carlo

On Mon, 29 Jul 2013, Taehoon Kim 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

-- 
Carlo U. Segre -- Duchossois Leadership Professor of Physics
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org