Fast ion conduction in cubic perovskite structures: An ion dynamics study of NaMgF3

P. A. Cheeseman, C. A. Angell

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

The origin of fast ion conduction in certain perovskites near their fusion points is not obvious, since they do not contain unoccupied equivalent cation or anion sites as do many other fast ion conductors. We report an ion dynamics simulation study of the perfect NaMgF3 structure which yields the correct lattice energy to 1% but which, unlike the case of CaF2, shows no diffusion of either cationic or anionic species, even under strong superheating. Since this indicates, for the laboratory material, a mechanism involving defects which form slowly on the computation time scale, or are excluded, we have investigated the consequences of introducing populations of defects into the simulated structure. Fluoride ion mobility has been observed in three cases, the most active one involving a novel cation-site exchange defect.

Original languageEnglish (US)
Pages (from-to)597-599
Number of pages3
JournalSolid State Ionics
Volume5
Issue numberC
DOIs
StatePublished - Oct 1981
Externally publishedYes

ASJC Scopus subject areas

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

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