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    Density and structural effects in the radiation tolerance of TiO2 polymorphs

    192434_192434.pdf (2.103Mb)
    Access Status
    Open access
    Authors
    Qin, M.
    Kuo, E.
    Whittle, K.
    Middleburgh, S.
    Robinson, Marc
    Marks, Nigel
    Lumpkin, G.
    Date
    2013
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Qin, M.J. and Kuo, E.Y. and Whittle, K.R. and Middleburgh, S.C. and Robinson, M. and Marks, N.A. and Lumpkin, G.R. 2013. Density and structural effects in the radiation tolerance of TiO2 polymorphs. Journal of Physics: Condensed Matter. 25 (35): pp. 1-8.
    Source Title
    Journal of Physics: Condensed Matter
    DOI
    10.1088/0953-8984/25/35/355402
    ISSN
    0953-8984
    Remarks

    This is an author-created, un-copy edited version of an article accepted for publication in Journal of Physics: Condensed matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://doi.org/10.1088/0953-8984/25/35/355402

    Copyright © 2013 IOP Institute of Physics

    URI
    http://hdl.handle.net/20.500.11937/27853
    Collection
    • Curtin Research Publications
    Abstract

    The radiation response of TiO2 has been studied using molecular dynamics. The simulations are motivated by experimental observations that the three low-pressure polymorphs, rutile, brookite and anatase, exhibit vastly different tolerances to amorphization under ion-beam irradiation. To understand the role of structure we perform large numbers of simulations using the small thermal spike method. We quantify to high statistical accuracy the number of defects created as a function of temperature and structure type, and reproduce all the main trends observed experimentally. To evaluate a hypothesis that volumetric strain relative to the amorphous phase is an important driving force for defect recovery, we perform spike simulations in which the crystalline density is varied over a wide range. Remarkably, the large differences between the polymorphs disappear once the density difference is taken into account. This finding demonstrates that density is an important factor which controls radiation tolerance in TiO2.

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