Density functional theory-based ab initio molecular dynamics simulation of ionic conduction in N-/F-doped ZrO2 under epitaxial strain

Mayuko Oka, Hideyuki Kamisaka, Tomoteru Fukumura, Tetsuya Hasegawa

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In this study, we investigated oxide ion conduction in N-/F-doped ZrO2 systems under tensile epitaxial strain by ab initio molecular dynamics (MD) simulations. In our previous study, we discussed the effects of lattice strain, oxygen vacancies, and cation dopants on oxide ion conduction in Y2O3-stabilized ZrO2/SrTiO3 heterostructures. In the present study, we demonstrate that at a certain oxygen vacancy concentration, N-/F-doping can enhance the oxide ion conductivity of ZrO2 systems. We discuss the effects of N-/F-doping from the point of view of structural changes in the oxygen sublattice of the systems. We found that anion doping caused flipping of the oxygen sublattice structure, which was enhanced with increasing anion concentration. This flipping motion played an important role in enhancing the oxide ion conductivity of ZrO2.

Original languageEnglish
Pages (from-to)91-96
Number of pages6
JournalComputational Materials Science
Volume154
DOIs
Publication statusPublished - 2018 Nov

Keywords

  • Ab initio MD
  • Anion doping
  • DFT
  • Ionic conduction
  • Migration path
  • Zirconia

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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