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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Veröffentlicht in:	RSC advances 2019-05, Vol.9 (29), p.1632-16327
Hauptverfasser:	Rushton, Michael J. D, Ipatova, Iuliia, Evitts, Lee J, Lee, William E, Middleburgh, Simon C
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Computer simulation Density functional theory Molecular dynamics Monte Carlo simulation Organic chemistry Stoichiometry Tellurium dioxide Zirconium dioxide
Online-Zugang:	Volltext
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