冰晶石-氧化铝熔盐的分子动力学研究  

Molecular dynamics study of molten cryolite- alumina

作　　者：姜艳丽[1,2] 唐鑫[1,2] 高凡[2] 

机构地区：[1]桂林理工大学有色金属及材料加工新技术教育部重点实验室,桂林541004 [2]桂林理工大学材料科学与工程学院,桂林541004

出　　处：《原子与分子物理学报》2016年第2期325-329,共5页Journal of Atomic and Molecular Physics

基　　金：广西自然科学基金(2012GXNSFBA053156;2014GXNSFAA118351)

摘　　要：采用分子动力学方法,对冰晶石-氧化铝熔盐的结构及其电学性质进行了研究.通过对不同氧化铝含量熔盐的计算,证明文章采用的势函数参数,可以获得与实验相近的平均键长以及相同变化规律的密度.证实了Al-F-Al和Al-O-Al桥接络合离子的存在,由于这些络合离子的存在,阻碍了铝离子的自由运动,使得在铝离子电场作用下被带到阳极,降低了电解效率.同时离子淌度的计算显示钠离子是电场作用下导电的主要载流子.Molecular dynamics was applied to calculate the structure and electrical properties of molten Na3AIF6 -AI2O3. Comparing the calculated bond length and density with the experimental values, the potential parame- ters used in this paper were proved to be reasonable. The different A12O3 contents in molten Na3AIF6 -AI2O3 were investigated, and the complex ions, including A1 - F - A and A1 - O - AI, were confirmed to exist. The complex ions would hinder the motion of the A1 ions, which induced the A1 ions to move to the anode under the electric field. In addition, the results of ion mobility showed that Na ions are the main charge carriers.

关 键 词：分子动力学 冰晶石-氧化铝熔盐 络合离子 

分 类 号：O552[理学—热学与物质分子运动论]