Structural Disorder in Doped Zirconias, Part II: Vacancy Ordering Effects and the Conductivity Maximum
Artikel i vetenskaplig tidskrift, 2011

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.

transport

construction

molecular-dynamics

inorganic solids and ceramics

computer-simulation

ionic conductors

mechanism

ionic-conductivity

theory and modeling

0-less-than-or-equal-to-x-less-than-or-equal-to-1 system

yttria-stabilized zirconia

oxygen diffusion

solid oxide fuel cells

oxide

Författare

Dario Marrocchelli

University of Edinburgh

Massachusetts Institute of Technology (MIT)

Paul Madden

University of Oxford

Stefan Norberg

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

S. Hull

ISIS Facility

Chemistry of Materials

0897-4756 (ISSN) 1520-5002 (eISSN)

Vol. 23 6 1365-1373

Ämneskategorier

Fysikalisk kemi

DOI

10.1021/cm102809t