COMPUTER SIMULATION OF STRUCTURE OF MOLTEN DyF_3-BaF_2-LiF SYSTEM BY MONTE CARLO METHOD

摘要

The structure of molten DyF_3-BaF_2-LiF system has been computer-simulated by Monte Carlo method. The radial distribution functions (RDFs), the local structure as well as the energy distribution have been obtained. The study indicates that F~- ions distribute closely around Dy~(3+) ions and mainly form octahedral complex ions like DyF_6~(3-) . There exist some "free" Li~+ ions in the molten system, which have the highest potential energy and are current-carrying ions in the electrolytic process. F~- ions may be classified into three types: "terminal fluoride", "free fluoride" and "bridge fluoride", which have different behaviours and potential energies.