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Density functional theory (DFT) calculations were performed to investigate atomic structures and segregation behavior of Zn2+ and Mg2+ ions at a ð10 10Þ surface of hydroxyapatite (HAp). In order to take account of aqueous solution environment surrounding the HAp surface, the conductor-like screening model (COSMO) was used. Ionic exchange energies of Zn2+ and Mg2+ at Ca sites around the surface were evaluated, under an assumption of chemical equilibrium between HAp and aqueous solution. It was found that Zn2+ can segregate energetically more favorably at the HAp surface, as compared to Mg2+. This may correspond to Zn2+ effects on inhibition of HAp crystal growth, as suggested by experiment. [doi:10.2320/matertrans.ME201317]

Theoretical Calculations of Segregation Behavior of Zinc and Magnesium at Hydroxyapatite Surface in Contact with Water