Journal
SCRIPTA MATERIALIA
Volume 98, Issue -, Pages 16-19Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2014.10.036
Keywords
YSZ; ZrO2; Radiation damage; Molecular dynamics; Defect cluster
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Funding
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
- Office of Science, U.S. Department of Energy [DEAC02-05CH11231]
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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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