Issue 29, 2019, Issue in Progress

Stoichiometry deviation in amorphous zirconium dioxide

Abstract

Amorphous zirconia (a-ZrO2) has been simulated using a synergistic combination of state-of-the-art methods: employing reverse Monte-Carlo, molecular dynamics and density functional theory together. This combination has enabled the complex chemistry of the amorphous system to be efficiently investigated. Notably, the a-ZrO2 system was observed to accommodate excess oxygen readily – through the formation of neutral peroxide (O22−) defects – a result that has implications not only in the a-ZrO2 system, but also in other systems employing network formers, intermediates and modifiers. The structure of the a-ZrO2 system was also determined to have edge-sharing characteristics similar to structures reported in the amorphous TeO2 system and other chalcogenide-containing glasses.

Graphical abstract: Stoichiometry deviation in amorphous zirconium dioxide

Article information

Article type
Paper
Submitted
12 Mar 2019
Accepted
14 May 2019
First published
24 May 2019
This article is Open Access
Creative Commons BY license

RSC Adv., 2019,9, 16320-16327

Stoichiometry deviation in amorphous zirconium dioxide

M. J. D. Rushton, I. Ipatova, L. J. Evitts, W. E. Lee and S. C. Middleburgh, RSC Adv., 2019, 9, 16320 DOI: 10.1039/C9RA01865D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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