MOLECULAR DYNAMIC SIMULATIONS OF MOLTEN NaF

作     者：ZHANG Jing CHENG Zhaonian CHEN Nianyi, Shanghai Institute of Metallurgy, Academia Sinica, China CHENG Zhaonian Associate Professor, Shanghai Institute of Metallurgy, Academia Sinica, Shanghai 200050, China 

出 版 物：《Acta Metallurgica Sinica(English Letters)》 (金属学报（英文版）)

年 卷 期：1992年第5卷第7期

页      面：28-32页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

主　　题：molten NaF molecular dynamics computerized simulation 

摘      要：The structure and transport properties in molten NaF have been studied using the method of molecular dynamics simulation. The calculations are based on two models of interionic potentials, which are Fumi-Tosi potential (FT) and the Fumi-Tosi potential without Van der Waals attractive item (FT). The radial distribution function (RDF) and the Na^+ and F^- self-diffusion coefficients have been calculated. The calculated results are in good agreement with the experimental ones. The calculation shows that the two models give nearly identical radial distribution function and self-diffusion coefficient, but the results of FTpotential are a little better than those of FT potential.