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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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Official URL: http://dx.doi.org/10.1007/s00269-008-0250-6

Abstract

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 or Research Centre: Birkbeck Schools and Research Centres > School of Science > Earth and Planetary Sciences
Depositing User: Administrator
Date Deposited: 11 Feb 2011 14:20
Last Modified: 17 Apr 2013 12:18
URI: http://eprints.bbk.ac.uk/id/eprint/1747

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