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
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- Matsunaga Katsuyuki
- Department of Materials Science & Engineering, Nagoya University Nanostructures Research Laboratory, Japan Fine Ceramics Center
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- Kubota Tomonori
- Department of Materials Science & Engineering, Nagoya University
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- Goto Akira
- Department of Materials Science & Engineering, Nagoya University
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- Toyoura Kazuaki
- Department of Materials Science & Engineering, Nagoya University
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- Nakamura Atsutomo
- Department of Materials Science & Engineering, Nagoya University
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- 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
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 54 (8), 1262-1267, 2013
The Japan Institute of Metals and Materials
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Details 詳細情報について
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- CRID
- 1390282679226594048
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- NII Article ID
- 10031189472
- 130004455176
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- NII Book ID
- AA1151294X
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- COI
- 1:CAS:528:DC%2BC3sXhs1SqtLfN
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- ISSN
- 13475320
- 13459678
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- NDL BIB ID
- 024716054
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
- KAKEN
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- Abstract License Flag
- Disallowed