Monte Carlo simulations to study the forming ability and atomic configuration of the Cu–Al amorphous alloys

Based on a newly constructed Cu–Al potential, Monte Carlo simulations predict not only a favored composition range of 17–73 at.% Al for amorphous alloy formation, but also an optimized composition of Cu50Al50, around which amorphous alloy formation would have a maximum driving force, defined by the energy difference of the initial solid solution and resultant disordered state. It suggests that the Cu50Al50 amorphous alloy could be more stable or attainable than other alloys in this system. Moreover, Voronoi tessellation analyses were conducted to characterize the atomic configurations of the Cu–Al amorphous alloys, and reveal a typical amorphous structure for the Cu50Al50 amorphous alloy, i.e. the dominating coordination numbers are around 14–15 in its atomic configuration.