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

    19729_19729.pdf (1.725Mb)
    Access Status
    Open access
    Authors
    Devanathan, R.
    Weber, W.
    Singhal, S.
    Gale, Julian
    Date
    2006
    Type
    Journal Article
    
    Metadata
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    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

    Copyright 2006 Elsevier B.V. All rights reserved.

    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
    Abstract

    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.

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