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    Defect interactions and ionic transport in scandia stabilized zirconia

    Access Status
    Fulltext not available
    Authors
    Devanathan, R
    Thevuthasan, S
    Gale, Julian
    Date
    2009
    Type
    Journal Article
    
    Metadata
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    Citation
    Devanathan, R. and Thevuthasan, S. and Gale, J. D. 2009. Defect interactions and ionic transport in scandia stabilized zirconia. Physical Chemistry Chemical Physics 11: pp. 5506-5511.
    Source Title
    Physical Chemistry Chemical Physics
    DOI
    10.1039/b902764e
    ISSN
    14639076
    Faculty
    Nanochemistry Research Institute (NRI)
    Faculty of Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/32271
    Collection
    • Curtin Research Publications
    Abstract

    Classical molecular dynamics simulation has been used to study ionic transport inscandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia, as a function of temperature and composition. The oxygen diffusion coefficient shows a peak at a composition of 6 mol% Sc2O3. At 1125 K and higher temperatures, oxygen vacancies prefer to be second nearest neighbours to yttrium ions and first neighbours to scandium ions, because the defect interactions in scandia-stabilized zirconia are governed mainly by electrostatic effects. Oxygen migration between cation tetrahedra is impeded less effectively by Sc-Sc edges than by Y-Y edges. The formation of neutral dopant-anion vacancy clusters is favoured, in agreement with recent nuclearmagnetic resonance observations.

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