LaCl_3-KCl熔体结构的分子动力学研究

Molecular Dynamics Computer Simulation of Structure of LaCl_3-KCl Melt

用分子动力学计算机模拟方法研究了LaCl3 KCl熔体的结构和输运性质,获得了熔体的偏径向分布函数、配位数、键角分布及均方位移等信息。计算结果表明,熔体中存在变形的八面体LaCl63-离子。K+和Cl-离子是熔体电流的主要携带迁移者,而LaCl3浓度对熔体结构有较大的影响。

A structure model of LaCl_3-KCl melt was calculated with molecular dynamic (MD) computer simulation method. The partial radical distribution function, coordination number and bond-angle distributions were obtained. It was found that there exist complex ion such as LaCl_6^(3-). The K^+ and Cl^- ions are major transmitter of electric current in the melt. The concentration of LaCl_3 in the melt has large effect on the structure.