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Title: Radiation damage in cubic ZrO 2 and yttria-stabilized zirconia from molecular dynamics simulations

Here, we perform molecular dynamics simulation on cubic ZrO 2 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.
Authors:
 [1] ;  [2] ;  [2]
  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)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Scripta Materialia
Additional Journal Information:
Journal Volume: 98; Journal Issue: C; Journal ID: ISSN 1359-6462
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Radiation Effects; Zirconia; Molecular Dynamics; Defect Cluster
OSTI Identifier:
1185756
Alternate Identifier(s):
OSTI ID: 1251490

Aidhy, Dilpuneet S., Zhang, Yanwen, and Weber, William J.. Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations. United States: N. p., Web. doi:10.1016/j.scriptamat.2014.10.036.
Aidhy, Dilpuneet S., Zhang, Yanwen, & Weber, William J.. Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations. United States. doi:10.1016/j.scriptamat.2014.10.036.
Aidhy, Dilpuneet S., Zhang, Yanwen, and Weber, William J.. 2014. "Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations". United States. doi:10.1016/j.scriptamat.2014.10.036. https://www.osti.gov/servlets/purl/1185756.
@article{osti_1185756,
title = {Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations},
author = {Aidhy, Dilpuneet S. and Zhang, Yanwen and Weber, William J.},
abstractNote = {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.},
doi = {10.1016/j.scriptamat.2014.10.036},
journal = {Scripta Materialia},
number = C,
volume = 98,
place = {United States},
year = {2014},
month = {11}
}