Nature and strength of defect interactions in cubic stabilized zirconia

A. Bogicevic, C. Wolverton

Research output: Contribution to journalArticlepeer-review

107 Scopus citations


The intrinsic ordering tendencies that limit ionic conduction in doped zirconia electrolytes are fully elucidated using first-principles calculations. A detailed analysis of nearly 300 yttria- and scandia-stabilized cubic-zirconia-ordered vacancy compounds reveals a delicate balance between competing elastic and electrostatic interactions. These results explain several outstanding experimental observations and provide substantial insight needed for improving ionic conduction and enabling low-temperature operation of zirconia-based electrolytes. We show that the surprising (formula presented) vacancy ordering in dilute solid solutions is a consequence of repulsive electrostatic and attractive elastic interactions that balance at third-neighbor vacancy separations. In contrast, repulsive elastic vacancy-dopant interactions prevail over electrostatic attraction at all probed defect separations in YSZ and lead to very weak ordering preferences in ScSZ. The total electronic contribution to the defect interactions is shown to be strongly dominated by simple point-charge electrostatics, leaving speciation of defect ordering for a given class of aliovalent dopants to the elastic term. Thus, ion size becomes a critical parameter in controlling the ionic conductivity of doped oxide electrolytes.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number2
StatePublished - Jan 17 2003

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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