摘要
本文用分子动力学方法对熔融NaF进行了计算机模拟研究。离子间相互作用势采用两种形式。其一是Fumi-Tosi(FT)势;其二是不计入Vander Waals引力的FT势(记为FT′),计算了径向分布函数以及Na^+,F^-的自扩散系数。计算结果与实验值很好相符。计算结果表明,两种势函数给出的模拟结果对径向分布函数和扩散系数无显著影响,但FT势比FT′势有所改善。
The structure and transport properties in molten NaF have been studi-
ed using the method of molecular dynamics simulation. The calculations are based
on two models of interionic potentials, which are Femi-Tosi potential (FT) and the
Femi-Tosi potential without Van der Waals attractive item (FT′). The radial distri-
bution function (RDF) and the Na^+ and F^- selfdiffusion coefficients have been cal-
culated. 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 FT potential are a little
better than those of FT′potential.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第4期B244-B248,共5页
Acta Metallurgica Sinica
基金
国家自然科学基金
关键词
熔融NaF
分子动力学
计算机
模拟
molten NaF
molecular dynamics
computerized simulation
