DOI: 10.1063/1.1319167. Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia

Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia

10.1063/1.1319167

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

Extended x-ray absorption fine structure spectra of monoclinic zirconia (m-ZrO2) and of amorphous zirconia (a-ZrO2) in form of a thin film are analyzed by reverse Monte Carlo simulations. Partial pair distribution functions (PDF, gZr–O and gZr–Zr) are extracted. Coordination numbers and distances determined for m-ZrO2 are identical to results of structural analysis by diffraction. The local structure of a-ZrO2 consists of a widely spread Zr–O shell (from 1.9 to 3.3 Å) corresponding to an eightfold oxygen coordination around zirconium ions. The first peak consists of four nearest oxygen neighbors at 2.15 Å. The Zr–Zr PDF of a-ZrO2 displays a broad peak between 3.2 and 5.2 Å consisting of twelve zirconium next nearest neighbors at an average distance of about 4 Å and weak density fluctuations at larger coordination distances.

Bibliography

Winterer, M. (2000). Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia. Journal of Applied Physics, 88(10), 5635â5644.

Authors 1

Markus Winterer (first)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 12:12 a.m.)
Indexed	3 weeks, 4 days ago (Aug. 5, 2025, 8:19 a.m.)
Issued	24 years, 9 months ago (Nov. 15, 2000)
Published	24 years, 9 months ago (Nov. 15, 2000)
Published Print	24 years, 9 months ago (Nov. 15, 2000)

Funders 0

None

BibTeX

@article{Winterer_2000, title={Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia}, volume={88}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.1319167}, DOI={10.1063/1.1319167}, number={10}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Winterer, Markus}, year={2000}, month=nov, pages={5635–5644} }

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