Theoretical calculations of thermodynamic stability of ionic substitutions in hydroxyapatite under aqueous solution environment
Theoretical calculations of thermodynamic stability of ionic substitutions in hydroxyapatite under aqueous solution environment
复制标题
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
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
and K. Shitara
中科院分区：
文献类型：
--
作者：
K. Matsunaga;H. Murata;and K. Shitara
材料中的缺陷形成能通常取决于由化学平衡条件确定的化学势。特别是，水溶液环境是重要的生物材料，如羟基磷灰石研究。为此，介绍了一种在固-水化学平衡条件下计算离子化学势的方法，并将其应用于羟基磷灰石中与Ca 2+离子交换形成的取代型二价阳离子。取代阳离子在HAp中的稳定性的计算排名与实验观察到的趋势吻合得很好。目前的理论方法将是有用的，以探讨在水溶液环境中的材料中的缺陷的热力学稳定性。
Defect formation energies in materials generally depend on chemical potentials determined by a chemical equilibrium condition. In particular, an aqueous solution environment is important for biomaterials such as hydroxyapatite studied here. Therefore, a methodology to obtain ionic chemical potentials under chemical equilibrium between solid and aqueous solution was introduced, and was applied to substitutional divalent cations formed via ion exchange with Ca 2+ in hydroxyapatite. The calculated ranking of the stability of substitutional cations in HAp was in good agreement with the experimentally observed trend. The present theoretical approach would be useful to explore the thermodynamic stability of defects in materials subjected to an aqueous solution environment.