Re: [Ifeffit] Using Larch to analyze uranium compounds

Hi All, Thank you for the information. I double-checked my Feff calculation and noticed that I did not change the uranium edge from K (default, but not reasonable for uranium) to L3 (what I used in experiment). After using the correct uranium edge to run the Feff calculation, the fitting result looks good. I previously used Artemis. The Feff function in this software would automatically pick the common edge for the absorbing elements (in my case, L3-edge for uranium or thorium). That makes me ignore the edge box in Larch. Best, Juejing -----Original Message----- From: Ifeffit On Behalf Of ifeffit-request@millenia.cars.aps.anl.gov Sent: Saturday, May 21, 2022 12:26 PM To: ifeffit@millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 231, Issue 14 Send Ifeffit mailing list submissions to ifeffit@millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request@millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner@millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Re: Using Larch to analyze uranium compounds (John J Rehr) ---------------------------------------------------------------------- Message: 1 Date: Sat, 21 May 2022 12:25:21 -0700 From: John J Rehr To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Using Larch to analyze uranium compounds Message-ID: Content-Type: text/plain; charset="utf-8" Hi Juejing, It also wasn't clear to me which edge you were measuring, but U XAFS are interesting. The large size of Uranium atoms typically improves convergence of XAFSs calculations, so FEFF calculations often work well for L-edge XAFS spectra with 17 keV x-rays. On the other hand, K-edge XAFS of U compounds is often not useful due to the large core-hole broadening of U which limits the XAFS to short near neighbor distances, and the large > 100 keV K-edge energy is not available at many synchrotron sources. I'll be interested to hear what source you used to measure the XAFS. Thanks. With best wishes, John On Sat, May 21, 2022 at 10:13 AM Matt Newville wrote:

Hi Juejing,

Sorry for the trouble. It's hard to guess from the screenshots alone - if only we had a Project file you could send (soon, soon).

One thing I see is it looks like the Feff calculation you're using was done at the U K-edge. Is that correct? Is the data U K-edge too?

I don't know if that would completely explain the difference, and Mike's suggestion of looking at the coordination number is a good idea.

XAS Viewer writes a "feffit script" in your user folder (C:\Users\jiuju\larch\xas_viewer\feffit_script.lar). Compared to the GUI form, that's a little bit cryptic and formal, but it is also what the program is really doing. If the suggestions above don't help clarify the problem, can you post that?

On Fri, May 20, 2022 at 7:35 PM wrote:

...

Hi,

I am recently trying to use Larch to fit XAS spectra of uranium compounds (e.g., UO2, using an existing CIF file). I did not achieve a good fit and the amplitude of the model is way lower than the data. Then I tried to plot the uranium oxygen 1st path with all 8 atoms a sigma2=0.001 by using the plot model function. The resulting scattering peak is still far lower than it should be (images below). Did I do something strange with the program?

The Larch version I used was 0.9.59. I can send the cif file and the UO2 data I used if necessary.

Best,

Juejing

*Juejing Liu*

Guo Group

Materials Science and Engineering program

Alexandra Navrotsky Institute for Experimental Thermodynamics

Washington State University Pullman, WA 99164-4630 Office: Fulmer Hall, Room 630 Phone: 208-206-7304

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

--Matt _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit