(昆明理工大學(xué)冶金系，昆明650093)
摘 要: 用分子動力學(xué)方法計(jì)算了LaCl3，GdCl3和YCl3熔體的結(jié)構(gòu)，報(bào)導(dǎo)了偏徑向分布函數(shù)、配位數(shù)和鍵角分布等結(jié)構(gòu)信息。計(jì)算結(jié)果表明在熔鹽中存在正八面體結(jié)構(gòu)的MCl63- 離子，也反映了原子半徑大小和溫度對稀土金屬氯化物結(jié)構(gòu)的影響。
關(guān)鍵字: 分子動力學(xué)； 稀土氯化物； 熔體結(jié)構(gòu)
（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
