Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.
J Phys Condens Matter. 2010 Sep 29;22(38):384210. doi: 10.1088/0953-8984/22/38/384210. Epub 2010 Sep 7.
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.
材料中的缺陷形成能通常取决于由化学平衡条件决定的化学势。特别是，对于这里研究的羟磷灰石等生物材料，水溶液环境很重要。因此，引入了一种在固相与水溶液之间化学平衡下获得离子化学势的方法，并将其应用于通过与羟磷灰石中的 Ca(2+)进行离子交换形成的替代二价阳离子。在 HAp 中替代阳离子稳定性的计算排序与实验观察到的趋势非常吻合。本理论方法将有助于探索在水溶液环境中材料缺陷的热力学稳定性。
