2011 Fiscal Year Final Research Report
Design of metal-ion dopants and carbonated ions in hydroxyapatite under aqueous solution environment
| Project/Area Number |
21360308
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical properties of metals
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| Research Institution | Nagoya University (2011)
Kyoto University (2009-2010) |
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Principal Investigator |
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| Project Period (FY) |
2009 – 2011
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| Keywords | 生体セラミックス / ドーパント / 第一原理計算 / 固溶エネルギー / 相互作用エネルギー |
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| Research Abstract |
Point defect energetics of dopants and carbonated ions in hydroxyapatite(HAP) was investigated by first-principles analyses involving aqueous solution environment effects. It was found that Zn^2+ substitutes for Ca^2+ in HAP more favorably than Mg^2+ does, due to the four-fold coordinated atomic structure in HAP. Ca^2+ vacancies neighboring substitutional Zn^2+ can also contribute to stabilization of substitutional Zn^2+. Moreover, it was found that CO-3^2. is energetically favorably located at an OH^-site in a high temperature condition, which is in good agreement with an experimental fact of formation of A-type carbonated apatite at a high temperature.
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