The influence of grain boundary misorientation on ionic conductivity in YSZ

Craig A.J. Fisher, Hideaki Matsubara

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

Molecular dynamics (MD) was used to investigate the structure and ion transport properties of three interfaces in 8mol% yttria-stabilized zirconia (YSZ); namely the Σ5 (310)/[001] and Σ13 (320)/[001] tilt grain boundaries and Σ5 (111) 60° twist grain boundary. Atomic interactions were described by a potential function of the Buckingham form. Diffusion rates of oxide ions in the grain boundary containing systems showed that the tilt grain boundaries reduce the overall ionic conductivity relative to a single crystal of 8mol% YSZ, while the Σ5 twist boundary is able to support rapid diffusion and increases the total conductivity. The effect of segregation of dopant ions to the boundary regions was also investigated.

Original languageEnglish
Pages (from-to)703-707
Number of pages5
JournalJournal of the European Ceramic Society
Volume19
Issue number6-7
DOIs
Publication statusPublished - 1999 Jun
Externally publishedYes

Keywords

  • Fuel cells
  • Grain boundaries
  • Ionic conductivity
  • Molecular dynamics.
  • ZrO

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

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