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

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  • Mori Masahiro
    Department of Materials Science & Engineering, Kyoto University
  • Matsunaga Katsuyuki
    Department of Materials Science & Engineering, Nagoya University Nanostructures Research Laboratory, Japan Fine Ceramics Center
  • Kubota Tomonori
    Department of Materials Science & Engineering, Nagoya University
  • Goto Akira
    Department of Materials Science & Engineering, Nagoya University
  • Toyoura Kazuaki
    Department of Materials Science & Engineering, Nagoya University
  • Nakamura Atsutomo
    Department of Materials Science & Engineering, Nagoya University
  • Tanaka Isao
    Department of Materials Science & Engineering, Kyoto University Nanostructures Research Laboratory, Japan Fine Ceramics Center

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Abstract

Density functional theory (DFT) calculations were performed to investigate atomic structures and segregation behavior of Zn2+ and Mg2+ ions at a (10\bar{1}0) 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.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 54 (8), 1262-1267, 2013

    The Japan Institute of Metals and Materials

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