Study on structure and properties of (LaFa3)x(LiF)1-x melt by molecular dynamics simulation

摘要：

Structure and properties of (LaF3)x(LiF)1-x melt were studied by application of molecular dynamics (MD) computer simulation. Some important information on the structure such as the partial radial distribution function, the coordination numbers, the bond-angle distribution and the mean square displacement of all ion pairs were obtained. The results indicated that the bond angle of F-La-F was distributed mainly on range of 70°~80°. The coordination number of La-F was 7. Ionic clusters of the octahedral structure LaF63- consisted in molten salt, Li+ was the main sender of melt current.

关键词： (LaF3)x(LiF)1-x melt structure and property molecular dynamics coordination numbers

作者: XIE Gang YU Xiaohua ZHANG Yizhong LI Rongxing

作者单位: Kunming Metallurgy Research Institute, Kunming 650031, China Faculty of Metallurgical and Energy Eng Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunmi Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunmi

会议类型: 国际会议

会议名称: The 3rd Asian Conference on Molten Salts and Ions Liquids 2011(第三届亚洲熔盐与离子液体会议)

会议地点: 哈尔滨

会议语种:英文

页码: 44-47

在线出版日期: 2011-01-06（万方平台首次上网日期，不代表论文的发表时间）