摘要
用分子动力学方法对Li,K?F,Cl系熔盐溶液进行了计算机模拟研究。计算了径向分布函数、偏克分子混合能等热力学性质以及Li^+,K^+,F^-和Cl^-的扩散系数。计算值与实验值大体符合。根据计算结果,讨论了熔盐溶液中离子和空孔分布的规律。
The structure and properties of molten salt solution of Li, K | F, Clsystem have been investigated by computerized simulation of molecular dynamicsmethod. The partial RDF, the partial molar energy of mixing and the diffusioncoefficient of Li^+, K^+, F^- and Cl^- have been calculated. The results of calculationare in agreement with the experimental values. The regularities of the distributionof ions and holes are discussed based on the results of computerized simulation.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
1990年第1期B001-B005,共5页
Acta Metallurgica Sinica
基金
国家自然科学基金
关键词
熔盐
碱卤化物
分子动力学
模拟
alkali halide molten salt
molecular dynamics
computerized simulation
