Interatomic potential models for natural apatite crystals: incorporating strontium and the lanthanides.
Interatomic potential models for natural apatite crystals: incorporating strontium and the lanthanides.
复制标题
天然磷灰石晶体的原子间势模型：结合锶和镧系元素。
DOI：
10.1002/jcc.20323
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发表时间：
2006
影响因子：
3
通讯作者：
Rabone JA
中科院分区：
文献类型：
--
作者：
Rabone JA
提出了一套用于模拟天然磷灰石晶体的原子间相互作用势参数。这些潜力建立在那些以前使用的磷灰石与新的潜力经验拟合的晶体结构和它们的性质，使用GULP程序的研究。我们证明，新的潜力产生良好的模型，用于拟合的不同化合物，以及几个天然磷灰石。还提供了预测的锶和钙磷灰石的混合焓以及预测的锶钙氟磷灰石中的阳离子位点偏好。© 2005 Wiley Periodicals，Inc. J Comput Chem 27：253-266，2006
A comprehensive set of interatomic potential parameters for modeling natural apatite crystals is presented. These potentials build on those previously used in research on apatites with new potentials fitted empirically to crystal structures and their properties using the GULP program. We demonstrate that the new potentials produce good models for the different compounds used for fitting, as well as for several natural apatites. Also presented are predicted enthalpies of mixing of strontium and calcium apatites and predicted cation site preferences in strontium calcium fluorapatite. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 253–266, 2006