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Polarizable interaction potentials, parametrized using ab initio electronicstructure calculations, have been used in molecular dynamics simulations tostudy the conduction mechanism in Y2 O3 - and Sc2 O3 -doped zirconias. Theinfluence of vacancy-vacancy and vacancy-cation interactions on theconductivity of these materials has been characterised. While the latter can beavoided by using dopant cations with radii which match those of Zr4+ (as is thecase of Sc3+), the former is an intrinsic characteristic of the fluoritelattice which cannot be avoided and which is shown to be responsible for theoccurrence of a maximum in the conductivity at dopant concentrations between 8and 13 %. The weakness of the Sc-vacancy interactions in Sc2 O3 -doped zirconiasuggests that this material is likely to present the highest conductivityachievable in zirconias.

Vacancy ordering effects on the conductivity of yttria- and scandia-doped zirconia