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

Journal Article · Thu Nov 20 00:00:00 EST 2014 · Scripta Materialia

DOI:https://doi.org/10.1016/j.scriptamat.2014.10.036· OSTI ID:1185756

Aidhy, Dilpuneet S. ^[1]; Zhang, Yanwen ^[2]; Weber, William J. ^[2]

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1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Here, 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 are formed. Moreover, 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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• Grant/Contract Number: AC05-00OR22725; AC02-05CH11231
• OSTI ID: 1185756
• Alternate ID(s): OSTI ID: 1251490
• Journal Information: Scripta Materialia, Vol. 98, Issue C; ISSN 1359-6462
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Radiation Effects
Zirconia
Molecular Dynamics
Defect Cluster