Structural Disorder in Doped Zirconias, Part II: Vacancy Ordering Effects and the Conductivity Maximum.

Dario Marrocchelli, Paul A. Madden, Stefan T. Norberg, Stephen Hull

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Polarizable interaction potentials, parametrized using ab initio electronic structure calculations, have been used in molecular dynamics simulations to study the conduction mechanism in doped zirconias. The influence of vacancy-vacancy and vacancy-cation interactions on the conductivity of these materials has been characterized. Although the latter can be minimized by using dopant Cations with radii which match those of Zr4+ (as in the case of Sc3+), the former appears as an intrinsic characteristic of the fluorite lattice that cannot be avoided and that is shown to be responsible for the occurrence of a maximum in the conductivity at dopant concentrations between 8 and 13%. The weakness of the Sc-vacancy interactions in Sc2O3-dope zirconia confirms that this material is likely to present the highest conductivity achievable in zirconias.

Original languageEnglish
Pages (from-to)1365-1373
Number of pages9
JournalChemistry of Materials
Issue number6
Publication statusPublished - 22 Mar 2011

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