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

construction

yttria-stabilized zirconia

molecular-dynamics

ionic conductors

ionic-conductivity

computer-simulation

inorganic solids and ceramics

theory and modeling

solid oxide fuel cells

oxygen diffusion

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

oxide

transport

mechanism

Author

Dario Marrocchelli

Massachusetts Institute of Technology (MIT)

University of Edinburgh

Paul Madden

University of Oxford

Stefan Norberg

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

S. Hull

STFC Rutherford Appleton Laboratory

Chemistry of Materials

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

Vol. 23 6 1365-1373

Subject Categories

Physical Chemistry

DOI

10.1021/cm102809t

More information

Latest update

5/20/2021