skip to main content

Title: Investigation of oxygen point defects in cubic ZrO 2 by density functional theory

The energetics of formation and migration of the oxygen vacancy and interstitial in cubic ZrO 2 are investigated by density functional theory calculations. In an O-rich environment, the negatively charged oxygen interstitial is the most dominant defect whereas, the positively charged oxygen vacancy is the most dominant defect under O-poor conditions. Oxygen interstitial migration occurs by the interstitialcy and the direct interstitial mechanisms, with calculated migration energy barriers of 2.94 eV and 2.15 eV, respectively. For the oxygen vacancy, diffusion is preferred along the <100> direction, and the calculated energy barriers are 0.26 eV for V 2+ O, 0.27 eV for V 1+ O and 0.54 eV for V 0 O. Furthermore, these results indicate that oxygen diffusivity is higher through the vacancy-migration mechanism.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
OSTI Identifier:
1134180
DOE Contract Number:
AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science; Journal Volume: 92
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; cubic ZrO2; nuclear materials; point defects; formation; diffusion