A novel criterion for predicting the glass-forming ability in Zr-Cu-Al ternary alloys: A molecular dynamics study

The molecular dynamics simulation is used to investigate the correlation between the atomic scale structure and glass-forming ability (GFA) of the ternary (Zr0.5Cu0.5)100-xAlx (x = 2, 4, 6, 8, 10, 12) bulk metallic glasses. Different techniques, like the Voronoi tessellation, are exploited to quantify this system's topological and chemical short-range ordering. It is found that the potential energy and the virial stress energy density of the icosahedra reveal the geometrical and chemical ordering in this system, respectively. Accordingly, a new GFA prediction criterion is presented, and the criterion's feasibility is demonstrated for various compositions by comparing the predicted and experimental data. It is found that Zr46Cu46Al8, Zr70Cu20Al10, and Zr40Cu10Al50 alloys are the optimal compounds with respect to GFA.

Automated summary

The correlation between atomic-scale structure and glass-forming ability of ternary bulk metallic glasses was investigated using molecular dynamics simulation. It was found that the potential energy of the icosahedra reflects the geometric ordering, while the virial stress energy density reveals the chemical ordering. Based on this discovery, a new prediction criterion for glass-forming ability was proposed and validated using experimental data.