2018 Fiscal Year Final Research Report
Theoretical analyses of atomic-level phenomena at bio-ceramic interfaces
| Project/Area Number |
17K18982
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| Research Category |
Grant-in-Aid for Challenging Research (Exploratory)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Materials engineering and related fields
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| Research Institution | Nagoya University |
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Principal Investigator |
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| Research Collaborator |
SAITO tatsushi
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| Project Period (FY) |
2017-06-30 – 2019-03-31
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| Keywords | 電子状態計算 |
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| Outline of Final Research Achievements |
Interfaces between aqueous solution and hydroxyapatite were investigated based on first principles calculations. Charge states of HAP surfaces in contact with aqueous solution were evaluated, and it was then found that an (1010) surface, as an example, favors the Ca rich composition more than the stoichiometric and P rich compositions and is positively charged. When Mg2+ and Zn2+ substitutions for Ca2+ were considered, these ions were energetically favorably located around the interface, and yet the most stable substitutional sites were different between Mg2+ and Zn2+.
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| Free Research Field |
計算材料学
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| Academic Significance and Societal Importance of the Research Achievements |
ハイドロキシアパタイトは生体代替材料として重要であり、生体親和性のさらなる向上が求められている。ハイドロキシアパタイトの高性能化には、生体親和性の起源となる水溶液と結晶界面におけるイオン・分子の挙動を解明することが必要不可欠であるが、その詳細は不明な点が多い。本研究では、第一原理計算をベースとした高精度計算科学を用いた研究を行った。水溶液／アパタイト界面での安定原子配列や点欠陥形成機構を電子・原子レベルから解析できるようになり、アパタイト材料の高機能化の重要因子を解明することができた。
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