Atomistic approach to predict the glass-forming ability in Zr–Cu–Al ternary metallic glasses

• An atomistic approach has been developed to predict the glass forming ability (GFA) in Zr–Cu–Al ternary alloy system.
• Both of the thermodynamic and structure-dependent kinetic effects to glass formation have been taken into account.
• The first-principles calculation and molecular dynamics simulation have been performed.
• The approach predicts the best glass former in the model Zr–Cu–Al alloy system.
• The predicted GFA is consistent with various experimental results.

Prediction of composition-dependent glass-forming ability (GFA) remains to be a key scientific challenge in the metallic-glass community, especially in multi-component alloy systems. In the present study, we apply an atomistic approach to predict the trend of GFA effectively in the Zr–Cu–Al ternary alloy system from alloy compositions alone. This approach is derived from the first-principles calculations based on the density-functional theory and molecular dynamic (MD) simulations. By considering of both the thermodynamic and atomic-structure induced kinetic effects, the predicted GFA trend from this approach shows an excellent agreement with experimental data available in this alloy system, manifesting its capability of seeking metallic glasses with superior GFA in ternary alloy systems.