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Issue 3, 2015
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Prediction and characterisation of radiation damage in fluorapatite

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Abstract

Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to examine simulated radiation damage cascades in the fluorapatite structure. Regions of damage have subsequently been assessed for their ability to recover and the effect that damage has on the important structural units defining the crystal structure, namely phosphate tetrahedra and calcium meta-prisms. Damage was considered by identifying how the phosphorous coordination environment changed during a collision cascade. This showed that PO4 units are substantially retained, with only a very small number of under or over coordinated phosphate units being observed, even at peak radiation damage. By comparison the damaged region of the material showed a marked change in the topology of the phosphate polyhedra, which polymerised to form chains up to seven units in length. Significantly, the fluorine channels characteristic of the fluorapatite structure and defined by the structure's calcium meta-prisms stayed almost entirely intact throughout. This meant that the damaged region could be characterised as amorphous phosphate chains interlaced with regular features of the original undamaged apatite structure.

Graphical abstract: Prediction and characterisation of radiation damage in fluorapatite

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Publication details

The article was received on 08 Apr 2014, accepted on 16 Nov 2014 and first published on 20 Nov 2014


Article type: Paper
DOI: 10.1039/C4TA01707B
Author version available: Download Author version (PDF)
Citation: J. Mater. Chem. A, 2015,3, 1164-1173
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    Prediction and characterisation of radiation damage in fluorapatite

    E. E. Jay, P. C. M. Fossati, M. J. D. Rushton and R. W. Grimes, J. Mater. Chem. A, 2015, 3, 1164
    DOI: 10.1039/C4TA01707B

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