[Ifeffit] How to input atoms in solid solution for Artemis
zhangfx at umich.edu
Thu Jun 23 14:41:27 CDT 2016
Hi, Matt and Anayoly,
Thank you very much for the help.
On Thu, Jun 23, 2016 at 1:51 PM, Anatoly I Frenkel <afrenke2 at yu.edu> wrote:
> Whatever you decide to do, remember that Ni Ni and Ni Fe pairs look very
> similar by EXAFS, so it does not matter how you end up doing it.
> You can as well use pure Ni but you may want to consider both fcc and bcc
> structure for making the model because the alloy may end up to be either
> that or that, especially if it is a nanoalloy.
> Sent from my Verizon Wireless 4G LTE Tablet
> -------- Original message --------
> From: Fuxiang Zhang <zhangfx at umich.edu>
> Date: 6/23/2016 12:51 PM (GMT-05:00)
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] How to input atoms in solid solution for Artemis
> Hi, All,
> I am new in using EXAFS techniques. Just wondering how to input atomic
> structure of NiFe solid solution to Artemis. It has a simple Ni-structure,
> but both Ni and Fe occupy the same site. If I use partial occupancy,
> Artemis program does not allow. Anyone can give me an ideal?
> Also the coordination number N cannot be refined in this simple system
> (12), is that right? In fact I just want to get the N through the fitting
> of EXAFS because of the partial occupancy.
> Thank you very much
> Fuxiang Zhang
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