凝聚相中分散相互作用对LiF性质的影响
Effect of dispersion interactions on the properties of LiF in condensed phases
摘要：
在可极化离子模型的框架下，对LiF进行了经典的分子动力学模拟。相互作用势的相互排斥和极化项是在纯粹非经验的第一性原理基础上导出的。对于色散，考虑三种情况：第一种情况下，色散参数设置为零，另外两种情况下，它们被包括在内，具有不同的参数化。各种热力学，结构和动力学性质的计算为固相和液相。熔化温度也通过液相和固相的直接共存模拟获得。分散体的相互作用似乎有一个重要的影响，这两个阶段的密度和熔点，虽然液体的性质不受影响时，在NVT系综在实验密度进行模拟。
英文摘要：
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potential are derived on a purely non empirical, first-principles basis. For the dispersion, three cases are considered: a first one in which the dispersion parameters are set to zero and two others in which they are included, with different parameterizations. Various thermodynamic, structural and dynamic properties are calculated for the solid and liquid phases. The melting temperature is also obtained by direct coexistence simulations of the liquid and solid phases. Dispersion interactions appear to have an important effect on the density of both phases and on the melting point, although the liquid properties are not affected when simulations are performed in the NVT ensemble at the experimental density.
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