Journal
CHEMISTRY OF MATERIALS
Volume 23, Issue 6, Pages 1365-1373Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm102809t
Keywords
ionic conductors; theory and modeling; inorganic solids and ceramics; solid oxide fuel cells
Funding
- University of Edinburgh
- EPSRC, School of Chemistry, University of Edinburgh
- STFC Center for Materials, Physics and Chemistry
- Vetenskapsradet (Swedish Research Council)
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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 Zr(4+) (as in the case of Sc(3+)), 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 Sc(2)O(3)-dope zirconia confirms that this material is likely to present the highest conductivity achievable in zirconias.
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