Ab initio calculations of pristine and doped zirconia Σ5 (310)/[001] tilt grain boundaries

Zugang Mao, Susan B. Sinnott, Elizabeth C. Dickey

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The structure of the cubic-ZrO2 symmetrical tilt Σ5 (310)/[001] grain boundary is examined using density functional theory within the local density and pseudopotential approximations. Several pristine stoichiometric grain-boundary structures are investigated and compared with Z-contrast scanning transmission electron microscopy and electron energy loss spectroscopy results. The lowest-energy grain-boundary structure is found to agree well with the experimental data. When Y3+ is substituted for Zr4+ at various sites in the lowest-energy grain-boundary structure, the calculations indicate that Y3+ segregation to the grain boundary is energetically preferred to bulk doping, in agreement with experimental results.

Original languageEnglish (US)
Pages (from-to)1594-1600
Number of pages7
JournalJournal of the American Ceramic Society
Issue number6
StatePublished - Jun 2002

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry


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