Computerized Simulation of the Structure of Molten DyF_3-LiF System

摘要

The structure of molten DyF3-LiF system has been simulated by Monte Carlo method.Theradial distribution functions（RDFs）and the local structure have been obtained.It is concluded that F- ionsdistribute closely around Dy3+ ions.There exist some fissures and holes between F- ions and Li+ ions.There are mainly two kinds of ionic types:the complex ions like DyFn3-n clusters with the central Dy3+ ions(the main ionic clusters are octahedral complex ions like DyF63-)and the“free”Li+ ions.Moreover,somecomplex ions like DyFn3-n clusters are connected to one another by flourine-bridge,forming more compli-cated ionic clusters like Dym3m-n Fn.By calculating the potential energies of all types of ions,it is concludedthat Li+ ions have the highest potential energy in the molten system,which are current-carrying ions in theelectrolytic conductance.