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Stoichiometry deviation in amorphous zirconium dioxide

Amorphous zirconia (a-ZrO(2)) 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 investi...

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Detalles Bibliográficos
Autores principales: Rushton, Michael J. D., Ipatova, Iuliia, Evitts, Lee J., Lee, William E., Middleburgh, Simon C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064365/
https://www.ncbi.nlm.nih.gov/pubmed/35516402
http://dx.doi.org/10.1039/c9ra01865d
Descripción
Sumario:Amorphous zirconia (a-ZrO(2)) 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-ZrO(2) system was observed to accommodate excess oxygen readily – through the formation of neutral peroxide (O(2)(2−)) defects – a result that has implications not only in the a-ZrO(2) system, but also in other systems employing network formers, intermediates and modifiers. The structure of the a-ZrO(2) system was also determined to have edge-sharing characteristics similar to structures reported in the amorphous TeO(2) system and other chalcogenide-containing glasses.