One and two component hard sphere models for the structure of metallic glasses an integral equation approach

Abstract

Abstract The pair correlation function g(r) and the structure factor S(k) for a one com ponent system of hard spheres at a high density near random close packing are calculated using the analytic solutions of the generalized mean spherical approxima tion and the Percus-Yevick (PY) equation. These integral equation methods have proven to be very accurate at lower densities in the stable fluid phase. Both approaches give a g(r) with many features in good agreement with that obtained by the methods of Bennett (1972) and others, including the peak positions and asymmetric shape of the second peak. However, the theory for the one com ponent system gives a shoulder rather than a split in the second peak. The partial pair correlation functions gij (r) and partial structure factors S ij(k) are then computed using the analytic solution of the PY equation for the experi mentally more relevant case of a dense binary mixture of hard spheres of differing diameters. The second peak in the partial pair correlation funct...