[Ifeffit] [Ext] Zr K edge EXAFS analysis of amorphous materials

[Carlo Segre]

Hi Angshuman:

My advice is to go back to the background subtraction and adjust that
first.  You should be able to eliminate the peak below 1A and that might
well affect the part of the data you are interested in.  If you want to
share the Athena project, I could give you more concrete advice.

Carlo

On Fri, Feb 10, 2023 at 2:35 AM Angshuman Gupta <angshumanmet at gmail.com>
wrote:

> Dear everyone,
> I am working on alumina based amorphous materials containing ZrO2. I am
> interested in finding the bond length between Zr and O atoms and
> coordination number (N). Zr K edge spectra were collected at room
> temperature at 300K along with Zr foil as reference. Extracted So2 from
> reference (Zr foil) spectra was used to find N in the amorphous material.
> Local environment around Zr was modelled with harmonic and quasi harmonic
> models using a third cumulant of the distributions. Theoretical spectra fit
> well using quasi-harmonic models with large bond length (2.21 A) while
> harmonic models without third cumulants do not fit the spectra properly and
> calculating higher N value with 2.16 A as Zr-O bond length.
> I will be thankful if you kindly let me know what else we can do to
> improve the fitting and get some meaningful outcome. Any relevant journal
> articles are also helpful.
> I have attached the Artemis files.
>
> Thanking you
> Angshuman Gupta
> PhD research scholar
> IIT Bombay, Mumbai
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-- 
Carlo U. Segre (he/him) -- Duchossois Leadership Professor of Physics
Professor of Materials Science & Engineering
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
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