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    Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach

    168915_39771_62604.pdf (1.503Mb)
    Access Status
    Open access
    Authors
    Raiteri, Paolo
    Gale, Julian
    Bussi, G.
    Date
    2011
    Type
    Journal Article
    
    Metadata
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    Citation
    Raiteri, Paolo and Gale, Julian D. and Bussi, Giovanni. 2011. Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach. Journal of Physics: Condensed Matter. 23: pp. 334213.
    Source Title
    Journal of Physics: Condensed Matter
    DOI
    10.1088/0953-8984/23/33/334213
    ISSN
    0953-8984
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    Copyright © 2011 IOP Institute of Physics

    URI
    http://hdl.handle.net/20.500.11937/4784
    Collection
    • Curtin Research Publications
    Abstract

    A new reactive force field to describe proton diffusion within the solid-oxide fuel cell material BaZrO3 has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO3 have been determined. Reactivity is then incorporated through the use of the empirical valence bond model. Molecular dynamics simulations (EVB-MD) have been performed to explore the diffusion of hydrogen using a stochastic thermostat and barostat whose equations are extended to the isostress-isothermal ensemble. In the low concentration limit, the presence of yttrium is found not to significantly influence the diffusivity of hydrogen, despite the proton having a longer residence time at oxygen adjacent to the dopant. This lack of in influence is due to the fact that trapping occurs infrequently, even when the proton diffuses through octahedra adjacent to the dopant. The activation energy for diffusion is found to be 0.42 eV, in good agreement with experimental values, though the prefactor is slightly underestimated.

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