Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations

DS Aidhy and YW Zhang and WJ Weber, SCRIPTA MATERIALIA, 98, 16-19 (2015).

DOI: 10.1016/j.scriptamat.2014.10.036

We perform molecular dynamics simulation on cubic ZrO2 and yttria- stabilized zirconia (YSZ) to elucidate defect cluster formation resulting from radiation damage and evaluate the impact of Y dopants. Interstitial clusters composed of split-interstitial building blocks, i.e. Zr-Zr or Y-Zr were formed. Oxygen vacancies control cation defect migration; in their presence, Zr interstitials aggregate to form split interstitials, whereas in their absence Zr interstitials remain immobile, as isolated single-interstitials. Y-doping prevents interstitial cluster formation due to sequestration of oxygen vacancies. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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