Oxygen migration and local structural changes with schottky defects in pure zirconium oxide crystals

Yayoi Terada, Tetsuo Mohri

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1 Citation (Scopus)

Abstract

By employing the Buckingham potential, we performed classical molecular-dynamics computer simulations at constant pressure and temperature for a pure ZrO2 crystal without any vacancies and for a pure ZrO2 crystal containing zirconium vacancies and oxygen vacancies. We examined the positions of atoms and vacancies in the steady state, and we investigated the migration behavior of atoms and the local structure of vacancies of the pure ZrO2 crystal. We found that Schottky defects (aggregates consisting of one zirconium vacancy with an effective charge of −4 and two oxygen vacancies each with an effective charge of +2 to maintain charge neutrality) are the main defects formed in the steady state in cubic ZrO2, and that oxygen migration occurs through a mechanism involving vacancies on the oxygen sublattice near such defects. We also found that several oxygen atoms near each defect are displaced far from the sublattice site and induce oxygen migration.

Original languageEnglish
Article number054801
Journaljournal of the physical society of japan
Volume87
Issue number5
DOIs
Publication statusPublished - 2018 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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