The nature of the atomic-level structure in the Cu–Zr binary metallic glasses

Ab initio simulations on the basic clusters in the best glass formers of Cu–Zr metallic glasses (MGs) provide the most straightforward evidence that a gap in the density of states (DOSs) at the Fermi level is observed. We establish a direct connection between the electronic structure of the basic clusters in MGs and the glass-forming ability (GFA) of MGs, providing a new avenue to examine the GFA of MGs. And our findings provide a check for the atomic structural models of MGs, and have implications for understanding the formation and properties of MGs.