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进行T=80,300,1023K晶态和熔融态RbCI的分子动力学模拟,并对模拟结果进行了键序参数分析.模拟表明,采用Fumi-Tosi形式的两体有效势与Dixon和Sangster给出的势参数,可很好地重复EXAFS和中子散射实验结果.熔融RbCI中的键取向序,可很好地用两结构模型来描述,简单立方局部结构约占65%,正四面体占35%.通过两结构模型对径向分布函数非对称展宽、配位数、键角分布和粘度作了讨论.
The molecular dynamics simulations of RbCI at T = 80, 300 and 1023 K and the melting state were carried out, and the bond order parameter analysis of the simulation results was carried out. The simulation shows that the effective bimodal power in Fumi-Tosi form is the same as that of Dixon and Sangster Parameters, the results of the EXAFS and neutron scattering experiments can be well replicated.The bond ordering in the fused RbCI can be well described by two structural models, which account for about 65% for simple cubic structures and 35% for tetrahedrons. The asymmetric broadening of radial distribution function, coordination number, bond angle distribution and viscosity were discussed by two structural models.