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    Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study

    Access Status
    Fulltext not available
    Authors
    Ottochian, A.
    Dezanneau, G.
    Gilles, C.
    Raiteri, Paolo
    Knight, C.
    Gale, Julian
    Date
    2014
    Type
    Journal Article
    
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    Citation
    Ottochian, Alistar and Dezanneau, Guilhem and Gilles, Clement and Raiteri, Paolo and Knight, Chris and Gale, Julian D. 2014. Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study. Journal of Materials Chemistry A. 2 (9): pp. 3127-3133.
    Source Title
    Journal of Materials Chemistry A
    DOI
    10.1039/C3TA12800H
    ISSN
    2050-7488
    URI
    http://hdl.handle.net/20.500.11937/13050
    Collection
    • Curtin Research Publications
    Abstract

    Strain has been proposed as a potential tool to increase the oxygen ion conduction in oxides. Here we study by means of molecular dynamics simulations the influence of isotropic and biaxial strain on the proton conductivity of yttrium-doped barium zirconate to examine whether a similar influence occurs for hydrogen diffusion. Compressive isotropic pressure is indeed shown to favour proton diffusion by diminishing the oxygen–oxygen distance without affecting the symmetry. For moderate biaxial strain, a similar effect is observed i.e. a slight increase of proton conductivity occurs under compressive strain. High biaxial compressive/negative strain leads to a decrease in proton diffusion by inducing a symmetry breaking that result in a strong localisation of protons away from the B cations. The results are discussed and compared with previous DFT calculations and experimental results.

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