羟基磷灰石表面能的第一性原理计算
First-principles calculations of the energies of hydroxyapatite surfaces
基于密度泛函理论（DFT）框架下的第一性原理，构建层晶（slab）模型，计算了羟基磷灰石（HAP）的(100)、(-100) 、（0-10) 、 (001)、(101) 晶面的表面能，由此分析了slab模型的原子层厚度对表面能的影响。采用布拉维法则和唐纳-哈克定律（BFDH）形貌预测方法预测了HAP各晶面的形貌重要性。计算结果表明：当真空层厚度达12 Å时，slab模型的原子层厚度对表面能影响不大。表面能计算结果与BFDH方法预测所得结果均表明:(100)面是最稳定晶面，具有最高的形貌重要性，在晶体生长过程中最易成为宏观晶体的表面。计算结果对于研究HAP作为体内植入物与体液环境的相互作用过程具有重要意义。
he surface energies of HAP (100)、HAP(-100）、HAP(0-10)、HAP（001）and HAP（101）surfaces were theoretically calculated using first-principle approach. The effects of slab thickness on surface energy have been tested. The Bravais-Friedel-Donnay-Harker (BFDH) morphological prediction method was used to predict the morphological importance of the faces of HAP. The results indicated that when the vacuum width is 12Å or more, the influence of slab thickness on surface energy is small. The results also show that the (100) surface is the most stable surface and has the most morphological importance. This conclusion is significant for studying the reactions occurred between HAP implantation and body fluid.
王志明、黄远、王玉林、万怡灶、何芳
晶体学
密度泛函理论表面能羟基磷灰石
FTSurface energyHydroxyapatite
王志明,黄远,王玉林,万怡灶,何芳.羟基磷灰石表面能的第一性原理计算[EB/OL].(2007-05-14)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/200705-178.点此复制
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