Theoretical Study of Structural and Dynamical Properties of Liquid Ag74Ge26 Alloys Using Pseudopotential Method

Abstract

The theoretical study for static structure factor and pair correlation function of liquid Ag74Ge26 at various temperatures computed using Ashcroft and Langreth binary structure factor method. The present calculated of pair correlation function g(r) used for the study of dynamical properties such as velocity auto correlation functions (VACF) and mean square displacement (MSD) of the liquid Ag74Ge26 alloy will be presented based on the static harmonic well approximation. The effective interaction of the liquid is computed by our well recognized local model pseudopotential along with the local field correlation function Sarkar et al. (S). Good agreement with experimental and ab initio molecular dynamic simulation is observed for the structure factors and pair correlation functions. The obtained results of the negative dip in velocity auto correlation decrease as the various temperatures is increased and MSD concludes that the vibrating component in the atomic motion decreases as increases the temperatures. Velocity auto correlation showing the transferability of the local pseudopotential used for the liquid environment in the shell of liquid Ag74Ge24 binary alloys.