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    Radiation tolerance of ceramics—insights from atomistic simulation of damage accumulation in pyrochlores

    171151_171151.pdf (1.132Mb)
    Access Status
    Open access
    Authors
    Devanathan, R.
    Weber, W.
    Gale, Julian
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Devanathan, Ram and Weber, William J. and Gale, Julian D. 2010. Radiation tolerance of ceramics—insights from atomistic simulation of damage accumulation in pyrochlores. Energy and Environmental Science 3(10): pp. 1551-1559.
    Source Title
    Energy and Environmental Science
    DOI
    10.1039/C0EE00066C
    ISSN
    17545692
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/9713
    Collection
    • Curtin Research Publications
    Abstract

    We have used molecular dynamics simulations to investigate the effects of radiation damage accumulation in two pyrochlore-structured ceramics, namely Gd2Ti2O7 and Gd2Zr2O7. It is well known from experiment that the titanate is susceptible to radiation-induced amorphization, while the zirconate does not go amorphous under prolonged irradiation. Our simulations show that cation Frenkel pair accumulation eventually leads to amorphization of Gd2Ti2O7, and both anion disorder and cation disorder occur during damage accumulation. Amorphization in Gd2Ti2O7 is accompaniedby a density decrease of about 12.7% and a decrease of about 50% in the elastic modulus. In Gd2Zr2O7, amorphization does not occur, because the residual damage introduced by radiation is not sufficiently energetic to destabilize the crystal structure and drive the material amorphous. Subtle differences in damage accumulation and annealing between the two pyrochlores lead to drastically different radiation response as the damage accumulates.

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