Design of metal-ion dopants and carbonated ions in hydroxyapatite under aqueous solution environment

水溶液环境下羟基磷灰石中金属离子掺杂剂和碳酸根离子的设计

• 批准号: 21360308
• 负责人: MATSUNAGA Katsuyuki
• 金额: $ 11.56万
• 依托单位: Nagoya University (2011)Kyoto University (2009-2010)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2009
• 资助国家: 日本
• 起止时间: 2009 至 2011
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21360308/
• 关键词: 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

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.

采用考虑水溶液环境效应的第一性原理方法研究了羟基磷灰石（HAP）中掺杂剂和碳酸根离子的点缺陷能量学。结果表明，由于HAP中的四配位原子结构，Zn^2+取代HAP中的Ca^2+比Mg^2+更有利。与替位Zn^2+相邻的Ca^2+空位也有助于替位Zn^2+的稳定。此外，还发现CO-3 ^2。在高温条件下，在能量上有利地位于OH^-位，这与高温下形成A型碳酸化磷灰石的实验事实非常一致。

项目成果

Theoretical investigation on defect energetics in calcium phosphates under an aqueous solution environment

水溶液环境下磷酸钙缺陷能量学的理论研究

• 发表时间: 2010
• 作者: K.Sasaki;M.Hattori;S.Arai;N.Tanaka;K.Kuroda;T.Yamamoto;K. Matsunaga
• 通讯作者: K. Matsunaga

Computational modeling of ionic substitutions in bioactive calcium phosphates

生物活性磷酸钙中离子取代的计算模型

• 发表时间: 2009
• 作者: 石崎貴之;小山明男;野口弘行;K. Matsunaga
• 通讯作者: K. Matsunaga

リン酸カルシウムにおける活性機能元素の計算設計

磷酸钙活性功能元素的计算设计

• 发表时间: 2010
• 作者: Y.Tokuda;S.Kobayashi;T.Ohnishi;T.Mizoguchi;N.Shibata;Y.Ikuhara;T.Yamamoto;松永克志
• 通讯作者: 松永克志

Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite

• DOI: 10.2320/matertrans.mc200819
• 发表时间: 2009-05-01
• 期刊: MATERIALS TRANSACTIONS
• 影响因子: 1.2
• 作者: Matsunaga, Katsuyuki;Murata, Hidenobu
• 通讯作者: Murata, Hidenobu

Theoretical calculations of thermodynamic stability of ionic substitutions in hydroxyapatite under aqueous solution environment

水溶液环境下羟基磷灰石离子取代热力学稳定性的理论计算

• DOI: 10.1088/0953-8984/22/38/384210
• 发表时间: 2010
• 期刊: J. Phys.: Condens. Matter
• 作者: K. Matsunaga;H. Murata;and K. Shitara
• 通讯作者: and K. Shitara