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

Dear Prof. Carlo Segre, Thank you for your reply. I have attached the Athena file with Zr foil as reference. Thank you Angshuman Gupta PhD research scholar Department of Metallurgical Engineering and Materials science. Indian Institute of Technology Bombay, Mumbai, India On Sun, Feb 12, 2023 at 6:56 AM Carlo Segre wrote:

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 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 _______________________________________________ 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

-- 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@iit.edu http://phys.iit.edu/~segre segre@debian.org

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