MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Theoretical Calculations of Segregation Behavior of Zinc and Magnesium at Hydroxyapatite Surface in Contact with Water
Masahiro MoriKatsuyuki MatsunagaTomonori KubotaAkira GotoKazuaki ToyouraAtsutomo NakamuraIsao Tanaka
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2013 Volume 54 Issue 8 Pages 1262-1267

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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.

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© 2013 The Japan Institute of Metals and Materials
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