Atomic structures and mechanical properties in Zr–Ni–Al metallic glasses studied by molecular dynamics simulations

Abstract Based on molecular dynamics simulations, the atomic structures and mechanical properties of Zr 75− x Ni 25 Al x ( x = 5–70) metallic glasses (MGs) were investigated by replacing Zr with Al. These MGs can be divided into the Zr-based ( x = 5–45) and the Al-based systems ( x = 50–70) according to the change of glass transition temperatures. Pair distribution function, bond pair, Voronoi analysis, and quasi-nearest atom were used to characterize the atomic structures in the MGs. It is found that the change rate relative to the Al concentration for the structural properties together with other properties in the Al-based systems is larger than those in the Zr-based systems. Moreover, the mixing enthalpy at 2000 K has a quadratic relationship with glass transition temperature and strength in both systems. Our results are helpful to understand the relationship among the properties of MGs.