A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations

Mårten E. Björketun, Per G. Sundell, Göran Wahnström, Dennis Engberg

Research output: Contribution to journalArticlepeer-review

62 Citations (Scopus)

Abstract

A jump-diffusion model is introduced to describe proton diffusion in cubic perovskites. It is solved using both an analytical matrix approach and kinetic Monte Carlo simulations. The model is applied to In-doped BaZrO3 and we use first-principles calculations to determine binding energies and diffusion barriers. We find that dopants act as traps and reduce the diffusion coefficient with about one order of magnitude at T = 600 K.

Original languageEnglish
Pages (from-to)3035-3040
Number of pages6
JournalSolid State Ionics
Volume176
Issue number39-40
DOIs
Publication statusPublished - Dec 2005

Keywords

  • BaZrO
  • DFT
  • First-principles calculations
  • Jump-diffusion
  • KMC
  • Kinetic Monte Carlo
  • Perovskite oxides
  • Proton conductors

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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