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.
基金
the Science Fund of Academia Sinica
