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 basedon two models of interionic potentials, which are Femi-Tosi potential (FT) and theFemi-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 distributionfunction and self-diffusion coefficient, but the results of FT potential are a littlebetter than those of FT′potential.
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