The fundamental structural factor in determining the glass-forming ability and mechanical behavior in the Cu–Zr metallic glasses

Using the large-scale atomic/molecular massively parallel simulator, the quantitative composition–structure–properties (including glass-forming ability (GFA) and mechanical behavior) correlations in the Cu–Zr metallic glasses were established. The atomic-level origin of these correlations was tracked down. It was found that the Cu-centered full icosahedron is the microscopic factor that fundamentally influences both GFA and mechanical behavior. Our findings have implications for understanding the nature, forming ability and properties of metallic glasses, and for searching novel metallic glasses with unique functional properties.