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.