ZHANC Jing;CHENG Zhaonian;CHEN Nianyi Shanghai Institute of Metallurgy; Academia Sinica
Cite this article:
ZHANC Jing;CHENG Zhaonian;CHEN Nianyi Shanghai Institute of Metallurgy; Academia Sinica. MOLECULAR DYNAMJCS SIMULATION OF MOLTEN NaF. Acta Metall Sin, 1991, 27(4): 100-104.
Abstract 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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