Simulation of crystallization and glass formation of binary Pd–Ag metal alloys

Abstract

A molecular dynamics simulation is carried out to obtain an atomistic description of melting, glass formation, and crystallization processes for Pd–Ag alloys. This simulation uses the quantum Sutton–Chen (Q-SC) potential to study thermodynamics, mechanical, transport, and phase behavior during the heating and cooling processes for fcc transition metals and their binary metal alloys. Using different cooling rates we investigate glass formation tendency and crystallization of Pd–Ag metal alloys, by analyzing pair distribution function, enthalpy, volume, and diffusion coefficient. Pd–Ag alloys show the glass structure at fast cooling rates while it crystallizes at slow cooling rates. Glass and crystallization temperatures are also obtained from the Wendt–Abraham parameter. The split of the second peak in the pair distribution function is associated with the glass transition. The concentration effects on the glass transition are examined in term of thermodynamical properties. Glass forming ability increases with increasing of concentration of Ag in Pd–Ag alloys. The results show that Q-SC potential may correctly predict the melting, glass transition, and crystallization temperatures during the heating and cooling processes.