Computer simulation of defects and oxygen transport in yttria-stabilized zirconia

We have used molecular dynamics simulations and energy minimization calculations to examine defect energetics and oxygen diffusion in yttria-stabilized zirconia (YSZ). Oxygen vacancies prefer to be second nearest neighbors to yttrium dopants. The oxygen diffusion coefficient shows a peak at 8 mol% yttria consistent with experimental findings. The activation energy for oxygen diffusion varies from 0.6 to 1.0 eV depending on the yttria content. The YZr' VO YZr' complex with a binding energy of -0.85 eV may play an important role in any conductivity degradation of YSZ.

Citation

Devanathan, R and Weber, W and Singhal, S and Gale, Julian. 2006. Computer simulation of defects and oxygen transport in yttria-stabilized zirconia. Solid State Ionics 177 (15-16): 1251-1258.

Source Title

Solid State Ionics

DOI

10.1016/j.ssi.2006.06.030

Faculty

Department of Applied Chemistry

Division of Engineering, Science and Computing

Faculty of Science

Remarks

NOTICE: this is the author’s version of a work that was accepted for publication in Solid State Ionics. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Solid State Ionics, Vol. 177, No. 15-16 (2006). DOI: 10.1016/j.ssi.2006.06.030

URI

http://hdl.handle.net/20.500.11937/35063

Collection

Curtin Research Publications