[Ifeffit] Zr K edge EXAFS analysis of amorphous materials

[Angshuman Gupta]

 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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