Revealing the relationship between short-range units and glass-forming ability in CuZr-based alloys by molecular dynamics simulations

Abstract

The molecular dynamics (MD) simulation methods were employed to investigate the compositional dependence in the type, size, and number of polyhedra with the aim to elucidate the evolution of differences of short-range units within the systems and extract the relevant structure-property relationships based on the variations in glass-forming ability (GFA). It was found that the changes in GFA exhibited a strong correlation with the variations in the number of polyhedral type. This suggests that the number of polyhedral type is the decisive factor influencing the strong compositional dependence of GFA. Conversely, a weak dependence of the GFA on size and number of polyhedra was found. We propose that the existence of multiple polyhedra of dissimilar structures leads to apparent global disordering, thus facilitating the ease of glass formation.