中文摘要：

采用分子动力学方法研究了1283 K、0.1 MPa时不同摩尔分数的AlF3对冰晶石熔盐体系结构与性质的影响.获得了体系的密度、径向分布函数、配位数、扩散系数、电导率和粘度.结果显示熔体的结构比较疏松,熔体中Al主要的离子集团形式为AlF6^3-八面体,且熔体中形成了Al-F-Al氟桥结构.随着AlF3含量的增加,Al^3＋-F^-、F^--F^-间的配位数均增大,各离子的扩散系数减小,体系的电导率不断减小,粘度先增大后减小.研究工作揭示了AlF3对冰晶石熔盐体系中离子的存在形式、迁移性、离子间相互作用和扩散机制的影响,对铝电解生产具有重要的指导意义.

英文摘要：

The effect of AlF3 on the structure and properties of cryolite melts are studied by molecular dynamics simulations at 1283 K and 0. 1 MPa. The radial distribution functions,coordination numbers,diffusion coefficients,conductivities and viscosities of the systems are obtained. It is shown that the melts have fairly loose structure; that Al- F- Al fluorine bridge is formed in the melts; and that the main ion group is AlF3-6octahedral. The coordination numbers of Al^3＋- F^-and F^-- F^-increase with increasing AlF3 mole fraction. As the AlF3 mole fraction increases,the diffusion coefficient and the conductivity decrease,and the viscosity increases first and then decreases. The effects of AlF3 on the ionic forms,mobility,ionic interactions,and diffusion mechanisms of cryolite melts are revealed,which is important for the production of aluminum by electrolysis.