文章编号：1004-0609(2000)02-0270-04
用分子动力学方法研究稀土金属氯化物熔体的结构
(昆明理工大学冶金系，昆明650093)
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MCl63- 离子，也反映了原子半径大小和温度对稀土金属氯化物结构的影响。
关键字: 分子动力学； 稀土氯化物； 熔体结构
Structural studies on molten rare earth chloride with molecular dynamics computer simulation
（Department of Metallurgy, Kunming University of Science and Technology ,Kunming 650093, P.R.China）
Abstract: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 MCl63-. The effects of the ions radius and the temperature to the structure were reported with the MD simulation.
Key words: molecular dynamics; rare earth; melt structure
