About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Materials Science and Engineering of Materials in Nuclear Reactors
|
Presentation Title |
Amorphous Zirconia: a Host for Excess Oxygen in Cladding Barrier Oxides? |
Author(s) |
Simon C. Middleburgh, Michael JD Rushton, Iuliia Ipatova, Lee J Evitts, William E Lee |
On-Site Speaker (Planned) |
Simon C. Middleburgh |
Abstract Scope |
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 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. Additionally, yttria stabilized zirconia has been investigated to shed light on the impact of dopants in the zirconia system. Here, modelling results are corroborated by targeted experimental observations from X-ray diffraction and Raman spectroscopy. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |