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THE FORMABILITY OF COMPLEX FLOURIDE COMPOUNDS

LI Zheng , LIU Honglin , CHENG Zhaonian , CHEN Nianyi , Shanghai Institute of Metallurgy , Academia Sinica , Shanghai , ChinaZHOU Jiaju , Institute of Chemical Metallurgy , Academia Sinica , Beijing , China CHEN Nianyi , Professor , Shanghai Institute of Metallurgy , Academia Sinica , Shanghai 200050 , China

金属学报(英文版)

The formability of complex flourides has been studied by chemical bond parameter-pattern recognition method. In a multi-dimensional space spanned by ionic radius, ionic polarizability, electronegativity and ionic charge of the metal elements, the binary complex flouride-forming systems and binary flouride systems without complex flouride formation distribute in different regions with a clear-cut boundary. The mathematical models obtained are useful for new complex flouride predicton.

关键词: complex flouride , null , null

MOLECULAR DYNAMIC SIMULATIONS OF MOLTEN NaF

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

金属学报(英文版)

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.

关键词: molten NaF , null , null

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