摘要
The structure of molten DyF_3-LiF system has been simulated by Monte Carlo method.The radial distribution functions(RDFs)and the local structure have been obtained.It is concluded that F^- ions distribute closely around Dy^(3+) 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 DyF_n^(3-n) clusters with the central Dy^(3+) ions (the main ionic clusters are octahedral complex ions like DyF_6^(3-))and the“free”Li^+ ions.Moreover,some complex ions like DyF_n^(3-n) clusters are connected to one another by flourine-bridge,forming more compli- cated ionic clusters like Dy_m^(3m-n) F_n.By calculating the potential energies of all types of ions,it is concluded that Li^+ ions have the highest potential energy in the molten system,which are current-carrying ions in the electrolytic conductance.
The structure of molten DyF_3-LiF system has been simulated by Monte Carlo method.The radial distribution functions(RDFs)and the local structure have been obtained.It is concluded that F^- ions distribute closely around Dy^(3+) 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 DyF_n^(3-n) clusters with the central Dy^(3+) ions (the main ionic clusters are octahedral complex ions like DyF_6^(3-))and the“free”Li^+ ions.Moreover,some complex ions like DyF_n^(3-n) clusters are connected to one another by flourine-bridge,forming more compli- cated ionic clusters like Dy_m^(3m-n) F_n.By calculating the potential energies of all types of ions,it is concluded that Li^+ ions have the highest potential energy in the molten system,which are current-carrying ions in the electrolytic conductance.
基金
The project supported by Laboratory of Rare-Earth Chemistry and Physics,Changchun Institute of Applied Chemistry,Academia Sinica
