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    Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl

    Access Status
    Fulltext not available
    Authors
    Jiang, C.
    Stanek, C.
    Marks, Nigel
    Sickafus, K.
    Uberuaga, B.
    Date
    2009
    Type
    Journal Article
    
    Metadata
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    Citation
    Jiang, C. and Stanek, C. and Marks, N. and Sickafus, K. and Uberuaga, B. 2009. Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl. Physical Review B. 79: pp. 132110-1-132110-4.
    Source Title
    Physical Review B
    ISSN
    1098-0121
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/18123
    Collection
    • Curtin Research Publications
    Abstract

    In this Brief Report, we use density functional theory to predict the existence of a heretofore unobservedcrystalline compound, BaCl, and additionally predict it to be isostructural with NaCl (rocksalt). Due to the chemistry of Ba, which strongly prefers a 2+ charge state, compounds where Ba nominally exhibits a +1 charge (e.g., BaCl) are unlikely to be synthesized via conventional solid-state approaches. However, in considering the chemical evolution of 137Cs to 137Ba via B- radioactive decay in a model nuclear waste form CsCl, we find that BaCl may be indeed relevant. The mechanical stability of this surprising structure is confirmed through examination of its elastic constants and phonon-dispersion relations. We have also analyzed the chemical bonding of rocksalt BaCl and found it to exhibit a complex mixture of ionic, metallic, and covalent characters. From our results, we demonstrate that the chemical evolution of crystalline structures due to radioactive decay may be a viable synthesis route for unforeseen materials with interesting properties.

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