用分子动力学方法研究稀土金属氯化物熔体的结构  

Structural studies on molten rare earth chloride with molecular dynamics computer simulation

作　　者：侯怀宇[1] 谢刚[1] 刘国华[1] 陈书荣[1] 

机构地区：[1]昆明理工大学冶金系,昆明650093

出　　处：《中国有色金属学报》2000年第2期270-273,共4页The Chinese Journal of Nonferrous Metals

基　　金：国家自然科学基金资助项目! 59774 0 2 9;云南省应用基础研究基金! 96E0 0 5G

摘　　要：用分子动力学方法计算了LaCl3,GdCl3和YCl3熔体的结构 ,报导了偏径向分布函数、配位数和键角分布等结构信息。计算结果表明在熔盐中存在正八面体结构的MCl3- 6 离子 。A structure model of rare earths chloride melt was calculated with molecular dynamics method(MD) computer simulation. The partial radical distributions function, coordination number and bond angle distributions were obtained. It has been found that there exist complex ions such as MCl 3- 6. The effects of the ions radius and the temperature to the structure were reported with the MD simulation.

关 键 词：分子动力学 稀土氯化物 熔体结构 

分 类 号：TF845.011[冶金工程—有色金属冶金]