TY - JOUR

T1 - Prediction and characterisation of radiation damage in fluorapatite

AU - Jay, Eleanor E.

AU - Fossati, Paul C. M.

AU - Rushton, Michael J. D.

AU - Grimes, Robin W.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

U2 - 10.1039/c4ta01707b

DO - 10.1039/c4ta01707b

M3 - Erthygl

VL - 3

SP - 1164

EP - 1173

JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

SN - 2050-7488

IS - 3

ER -