Rapid solidification and crystal growth of Au3Ag alloy by MD simulation

Abstract By means of molecular dynamics techniques under constant temperature and constant pressure a series of simulations has been performed on the glass transition and crystallization of Au 3 Ag. EAM potential functions have been adopted to describe the atomic interaction. The pair correlation functions of liquid Au 3 Ag at different cooling rates and temperatures have been used to reveal the structural features of liquid, super-cooled liquid, glass state and crystal. The structure transition of Au 3 Ag in the cooling process has been analyzed through thermodynamics and kinetics and the crystal growth of Au 3 Ag has been observed using the crystal–liquid configuration method.