COMPUTER SIMULATION OF STRUCTURE OF La-LaCl_3-KCl MELT  

作　　者：杨忠保 郭春泰 唐定骧 徐驰 

机构地区：[1]Laboratory of Rare Earth Chemistry and Physics,Changchun Institute of Applied Chemistry,Academia Sinica,Changchun 130022,China [2]Shanghai Institute of Metallurgy,Academia Sinica

出　　处：《Journal of Rare Earths》1990年第4期260-264,共5页稀土学报（英文版）

基　　金：the Science Fund of Academia Sinica

摘　　要：The structure of the La-LaCl_3-KCl molten system at 1223K has been investigated by computer simulation using Monte Carlo method.The partial radial distribution functions of some ion pair as well as the potential and internal energy of the system at 1223K have been calculated.The results implies that about 50% of La(Ⅲ)is six coordinated and LaCl_4^(2-) tetrahedron is the predominant configuration for La(Ⅱ). It is also concluded that the distribution of free space in the molten system is not uniform.There exist many fissures and empty holes in the molten salt.The structure of the La-LaCl_3-KCl molten system at 1223K has been investigated by computer simulation using Monte Carlo method.The partial radial distribution functions of some ion pair as well as the potential and internal energy of the system at 1223K have been calculated.The results implies that about 50% of La(Ⅲ)is six coordinated and LaCl_4^(2-) tetrahedron is the predominant configuration for La(Ⅱ). It is also concluded that the distribution of free space in the molten system is not uniform.There exist many fissures and empty holes in the molten salt.

关 键 词：RE CL LA COMPUTER SIMULATION OF STRUCTURE OF La-LaCl3-KCl MELT KCI 

分 类 号：TF845-55[冶金工程—有色金属冶金]