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

Rabone, J; Carter, A; Hurford, A; de Leeuw, NH; (2008) Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations. PHYS CHEM MINER , 35 (10) 583 - 596. 10.1007/s00269-008-0250-6.

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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.

Type:Article
Title:Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations
DOI:10.1007/s00269-008-0250-6
Keywords:Fission track, Molecular dynamics simulation, Apatite, ANNEALING KINETICS, POTENTIAL MODEL, FLUORIDE IONS, SOLIDS, HYDROXYAPATITE, FLUORAPATITE, VARIABILITY, MECHANISM, CRYSTALS, SURFACE
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences

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