A Computational Model of Cd2+ Doped Fluorapatite Ca10(PO4)6F2 Biomaterial by Molecular Dynamics Simulations

Abstract

We have presented a computational model studied with the Cd2+ ions doped hexagonal fluorapatite (FAP), Ca10(PO4)F2 by classic molecular dynamics (MD) simulations using the general utility lattice program (GULP). The potential model has included long-range Coulomb interactions, general three-body, Buckingham and spring (core-shell) interatomic potentials. The Cd2+ ions have substituted into the Ca2+ sublattice of FAP. The structure optimization calculations are carried out for each composition of CdxCa10-x(PO4)F2 (x=1-9) by minimizing the energy of the system. We have predicted lattice parameters, density, bulk modulus and elastic constants of new stoichiometric apatites. The computed results are compared with available experimental data and those obtained by other methods [1]. We have concluded that those interatomic potentials can be applied to Cd2+ ions doped mineral apatites. The developed computing model may provide a useful method in understanding and design of new biomaterials.