Evaluation of partial and total structure factors, diffusion coefficient and compressibility of liquid phase of glassy calcium-aluminium alloy

Abstract

The Lebowitz hard spheres solution for Percus Yevick's equation with a square well attractive tail has been used in the evaluation of partial structure factors of the liquid phase of the Ca Al glass, demonstrating the versatility and applicability of the Lebowitz solution. The computed partial structure factors have been compared with those obtained by Hafner who used an optimized pseudopotential. The agreement is satisfactory. From the partial structure factors, the total structure factor, the associated Bhatia-Thornton correlation functions, the compressibilities and the diffusion coefficient have been calculated. The partial and total structure factors have been Fourier transformed and the corresponding first coordination numbers have been computed. From the partial radial distribution function, the nearest neighbor distances have been computed and compared and these are found to be in good agreement with those obtained from experiment. The Bhatia-Thornton correlation functions are found to show properties similar to those exhibited by Mg 70 Zn 30 glass liquid. This model approach brings in all the equilibrium properties in satisfactory agreement with those obtained from pseudopotential simulation method.