The influence of grain boundary misorientation on ionic conductivity in YSZ

Craig A.J. Fisher, Hideaki Matsubara

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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
Issue number6-7
Publication statusPublished - 1999 Jun


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


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