First-principles prediction of the glass-forming ability in Zr–Ni binary metallic glasses

• An atomistic approach is developed to predict the glass forming ability (GFA) in Zr–Ni binary alloy system.
• The first-principles calculation and molecular dynamics simulation have been performed.
• The approach predicts two promising alloys with good GFA.
• The predicted GFA agrees well with that obtained from experimental results.
• The possible physical reasons for the different glass forming behaviors of Zr–Ni and Zr–Cu alloy systems have been investigated.

In the present study, the atomistic approach, developed previously by hybridizing both internal energies and atomic-scale defect structures, is extended to predict the trend of glass forming ability (GFA) from the Zr–Cu binary alloy system with good GFA to the Zr–Ni binary system with relatively poor GFA. The predicted composition dependence of the GFA in the Zr–Ni alloy system is consistent with those obtained from experimental results, indicating the validity of the proposed atomistic approach in both of the alloy systems. The different GFAs in the Zr–Cu and Zr–Ni systems have been puzzled by the metallic glass community for quite a long time, and our study provides the physical reasons for the different glass forming behaviors of the two alloy systems in terms of both atomic configurations and relative stability of their intermetallic phases.