碱卤化物晶体结合及gruneisen-anderson参数分析

Jai Shanker, Kamendra Singh
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引用次数: 9

摘要

本文用Born模型计算了16种NaCl-结构卤化物的晶体结合能和Gruneisen-Anderson参数,包括最近邻和次近邻之间的短程排斥相互作用,以及范德华偶极-偶极子和偶极-四极子相互作用。根据离子间分离的低温晶体数据和可压缩性数据计算了重叠排斥势参数。计算Gruneisen参数值时考虑了泊松比的体积依赖性。用离子间势模型计算了描述绝热体积模量和等温体积模量温度导数的Anderson参数。使用两种势形式进行了短程排斥相互作用的计算,显示出对离子间距离的逆幂依赖和指数依赖。所得结果与实验数据和其他理论研究结果进行了比较。
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Analysis of the crystal binding and the gruneisen-anderson parameters in alkali halides

We have calculated the crystal binding energies and the Gruneisen-Anderson parameters in sixteen NaCl- structure alkali halides using the Born model formulation including the short range repulsive interactions between nearest neighbours and the next nearest neighbours, and the van der Waals dipole-dipole and dipole-quadrupole interactions. The overlap repulsive potential parameters have been calculated from the low temperature crystal data on interionic separation and compressibility data. Values of the Gruneisen parameter are calculated taking into account the volume dependence of Poisson's ratio. The Anderson parameters describing the temperature derivatives of adibatic and isothermal bulk moduli have also been calculated with the help of interionic potential models. Calculations have been performed using the two potential forms for short range repulsive interactions showing an inverse power dependence and exponential dependence on interionic distance. The results obtained are compared with experimental data and also with other theoretical studies.

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