Abstract
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.
Highlights
Zirconium dioxide (ZrO2) is a widely used and important material in engineering applications including thermal barrier coatings within the aerospace industry[1] and transistor components in electronic engineering.[2]
The amorphous structure of ZrO2 has been modelled using a combination of empirical potentials, reverse Monte-Carlo re nement and density functional theory
The coordination environment in the present work is more closely related to the tetragonal and cubic polymorphs of ZrO2, whilst the structures reported in the work of Vanderbilt et al.[34] can be regarded as more similar to the coordination environment in the low temperature monoclinic polymorph
Summary
Zirconium dioxide (ZrO2) is a widely used and important material in engineering applications including thermal barrier coatings within the aerospace industry[1] and transistor components in electronic engineering.[2]. The radiation damage and potential amorphization of zirconia is of particular importance when considering the behaviour of zirconium alloys in corrosive, nuclear environments – such as those found in a typical light water reactor (LWR). ZrO2 is the passivating layer on such alloys and is extremely tolerant to radiation damage,[16] remaining crystalline (in its cubic stabilized state) at low temperatures and high uence17 – only amorphizing when the grain size is extremely small ($50 nm).[18] What has not been fully understood is the potential formation of amorphous lms or phases at grain boundaries[19] when exposed to radiation or corrosive environments, and the effect these may have on the behaviour of the bulk ceramic in terms of mechanisms that limit the protective nature of the oxide
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