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

D. Marrocchelli ; P. A. Madden ; Stefan T. Norberg (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; S. Hull
Chemistry of Materials (0897-4756). Vol. 23 (2011), 6, p. 1365-1373.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: ionic conductors, theory and modeling, inorganic solids and ceramics, solid oxide fuel cells, yttria-stabilized zirconia, molecular-dynamics, oxygen diffusion, ionic-conductivity, computer-simulation, 0-less-than-or-equal-to-x-less-than-or-equal-to-1 system, oxide, construction, mechanism, transport

Denna post skapades 2011-04-08.
CPL Pubid: 138851


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)


Fysikalisk kemi

Chalmers infrastruktur