title: Interatomic potential models for natural apatite crystals: incorporating strontium and the lanthanides.
abstract: A comprehensive set of interatomic potential parameters for modeling natural apatite crystals is presented. These potentials build on those previously used in research on apatites with new potentials fitted empirically to crystal structures and their properties using the GULP program. We demonstrate that the new potentials produce good models for the different compounds used for fitting, as well as for several natural apatites. Also presented are predicted enthalpies of mixing of strontium and calcium apatites and predicted cation site preferences in strontium calcium fluorapatite.
authors.affiliation: School of Crystallography, Birkbeck College London, Malet Street, London WC1E 7HX. j.rabone@mail.cryst.bbk.ac.uk
authors.forename: J A L
authors.initials: JA
authors.lastname: Rabone
authors.forename: N H
authors.initials: NH
authors.lastname: De Leeuw
mesh_terms: D001031:Apatites / Q000737:chemistry*; D002118:Calcium / Q000737:chemistry; D003198:Computer Simulation; D003460:Crystallization; D028581:Lanthanoid Series Elements / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013324:Strontium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D001031:Apatites; D028581:Lanthanoid Series Elements; D002118:Calcium; D013324:Strontium