Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study

C. A.J. Fisher, H. Matsubara

Research output: Contribution to journalArticlepeer-review

48 Citations (Scopus)

Abstract

Molecular Dynamics (MD) has been used to model oxide ion diffusion along Σ5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8 mol% yttria stabilized zirconia (YSZ) over a temperature range of 1273 to 2673 K revealed that while the open grain boundary structure enables oxygen transport to occur, the rate of diffusion is not as rapid as that in the bulk region of YSZ crystals.

Original languageEnglish
Pages (from-to)311-318
Number of pages8
JournalSolid State Ionics
Volume113-115
DOIs
Publication statusPublished - 1998 Dec 1
Externally publishedYes

Keywords

  • Grain boundary
  • Molecular dynamics
  • Oxide ion conductivity
  • YSZ
  • Zirconia

ASJC Scopus subject areas

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

Fingerprint

Dive into the research topics of 'Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study'. Together they form a unique fingerprint.

Cite this