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    Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations

    Rabone, J. and Carter, Andrew and Hurford, A.J. and de Leeuw, Nora Henriette (2008) Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations. Physics & Chemistry of Minerals 35 (10), pp. 583-596. ISSN 0342-1791.

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    We introduce a simple method to simulate the “ion explosion spike” mechanism of fission track formation within the framework of classical molecular dynamics. The method is applied to six apatite compositions and the resulting tracks are compared with each other as well as with the damage produced by another mechanism—the “Displacement spike”. In contrast to experimentally observed tracks, the radii of simulated tracks are not dependent on their direction in the crystal. Since the simulations model accurately the elastic response of apatites, this suggests that the experimentally observed difference in track radii for tracks along different crystal directions is not entirely caused by anisotropy in the elasticity of apatite. We suggest that anisotropy in the interactions between the electric fields of fission fragments and the crystal ions is a major factor in the final radii of fission tracks. In fluorapatite, the simulations also reveal the formation of small clusters of fluorite-like material in the core of the fission track, a phenomenon which has yet to be confirmed experimentally.


    Item Type: Article
    Keyword(s) / Subject(s): Fission track, molecular dynamics simulation, apatite
    School: Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences
    Depositing User: Administrator
    Date Deposited: 11 Feb 2011 14:20
    Last Modified: 02 Aug 2023 16:51


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