TY - JOUR

T1 - Stoichiometry deviation in amorphous zirconium dioxide

AU - Rushton, Michael J. D.

AU - Ipatova, Iuliia

AU - Evitts, Lee J.

AU - Lee, William E.

AU - Middleburgh, Simon C.

PY - 2019/5/28

Y1 - 2019/5/28

N2 - 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.

AB - 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.

U2 - 10.1039/C9RA01865D

DO - 10.1039/C9RA01865D

M3 - Article

VL - 9

SP - 16320

EP - 16327

JO - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 29

ER -