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 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.