Local electronic structures of foreign ions segregating at apatite surfaces

2015 Fiscal Year Final Research Report

• Project/Area Number: 25289225
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Inorganic materials/Physical properties
• Research Institution: Nagoya University
• Principal Investigator: Matsunaga Katsuyuki 名古屋大学, 工学(系)研究科(研究院), 教授 (20334310)
• Co-Investigator(Kenkyū-buntansha): NAKAMURA Atsutomo 名古屋大学, 工学研究科, 准教授 (20419675)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: ドーパント / 第一原理計算 / 表面偏析

Outline of Final Research Achievements

Since bone formation occurs at interfacial regions between HAP and aqueous solution, it is essential to reveal locations and stability of dopants at the interface. In this study, first-principles based electronic structure calculations were performed to investigate segregation sites and thermodynamic stability of dopants (Zn2+ and Mg2+) at the interface. Special treatments for aqueous solution environments were made by using the COSMO (COnductor like Screening Model) model calculated results were also compared with available experiment. It was found that both Zn2+ and Mg2+ tend to segregate at the interface. However, the ion exchange energy of Zn2+ is much smaller than that of Mg2+, which indicates that Zn2+ more favorably segregates at the interface between HAP and aqueous solution. Zn2+ forms stronger covalent bonds with its nearest neighboring oxygen ions, which makes Zn2+ more stable at the interface even compared with Mg2+.

Free Research Field

セラミック材料学