Stoichiometry deviation in amorphous zirconium dioxide
Author:
Affiliation:
1. Nuclear Futures: Materials
2. Bangor University
3. Bangor LL57 1UT
4. UK
5. Department of Materials
Abstract
The accommodation mechanism for excess oxygen in amorphous ZrO2 is identified using state-of-the-art methods: employing reverse Monte-Carlo, molecular dynamics and density functional theory together. Excess oxygen is predicted to enter amorphous ZrO2 exothermically from O2.
Funder
European Regional Development Fund
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA01865D
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