The memory kernel of velocity autocorrelation function on a NiZr-liquid: theory and simulation

Abstract

Based on Sjögren und Sjolander's Mode-Coupling(MC)-Model, we have reformulated and calculated the memory kernel (MK) of the velocity autocorrelation function (VACF)on a Ni$_{0.2}$Zr$_{0.8}$-liquid. Reformulating means here that we have constructed the memory kernel of VACF for our binary system, instead of one for one atomic system of the Sjögren und Sjolander's model. The data required for the theoretical calculations have been obtained from molecular dynamics (MD) simulations. The theoretical results then are compared with those directly obtained from computer simulation. We found, although it exists a qualitative agreement between theoretical predictions and simulation results, that quantitatively there is an deviations between both results, especially for Zr-subsystem.