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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