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

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

2010-07-19

arxiv.org/abs/1007.3167v1

Physics

Chemical Physics

17 pages, 6 figure

Scientific paper

Polarizable interaction potentials, parametrized using ab initio electronic structure calculations, have been used in molecular dynamics simulations to study the conduction mechanism in Y2 O3 - and Sc2 O3 -doped zirconias. The influence of vacancy-vacancy and vacancy-cation interactions on the conductivity of these materials has been characterised. While the latter can be avoided by using dopant cations with radii which match those of Zr4+ (as is the case of Sc3+), the former is an intrinsic characteristic of the fluorite lattice which cannot be avoided and which 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 Sc2 O3 -doped zirconia suggests that this material is likely to present the highest conductivity achievable in zirconias.

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