Our latest paper is now available from the Journal of Materials Chemistry A site:
- E.E. Jay, P.M. Fossati, M.J.D. Rushton and R.W. Grimes, “Prediction and Characterisation of Radiation Damage in Fluorapatite”, Journal of Materials Chemistry A, (2014) doi:10.1039/C4TA01707B
In this paper we performed threshold displacement energy calculations and full damage cascades for the fluorapatite structure using molecular dynamics in conjunction with effective pair potentials. Fluorapatite is being considered as a host for the long term immobilisation of halide bearing nuclear wastes. As a result it is important to understand how the apatite structure withstands and recovers from radiation damage. Of particular interest were the structural changes noted in our damaged structures: phosphate polyhedra were found to form polymer chains, typical of phosphate glasses, that were interwoven with the calcium metaprisms forming the backbone of the apatite structure. The coincidence of these amorphous and crystalline features should help in our further understanding of the long term durability of this material.