[Ifeffit] How to input atoms in solid solution for Artemis
Anatoly I Frenkel
afrenke2 at yu.edu
Thu Jun 23 12:51:18 CDT 2016
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.
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-------- 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
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
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