Optimizing Ni-Zr-Ti metallic glasses: Cluster design and molecular dynamics evaluation of glass forming ability

Ni-based metallic glasses have garnered significant attention due to their excellent mechanical properties and wide application prospects. However, their low glass forming ability (GFA) limits broader applications. This study explores the Ni-Zr-Ti ternary system, which excludes precious metals, using clusters and mixing entropy composition design method to develop a series of Ni-based metallic glasses with improved GFA. The study found that the composition Ni 60.91 Zr 24.97 Ti 14.12 (NZT3) had the best GFA, with its cluster expression Ni-Ni8Ti4 8 Ti 4 + 1.17838 Ni-Ni6Zr6. 6 Zr 6 . To gain a deeper understanding of the GFA of metallic glasses, molecular dynamics (MD) simulations were conducted on the designed compositions. The simulation results indicated a significant correlation between the average local five-fold symmetry (ALFFS) and the GFA of the compositions. Ni 60.91 Zr 24.97 Ti 14.12 exhibited the highest ALFFS value and the best GFA. The research demonstrates that by combining clusters and mixing entropy composition design method with the simulated ALFFS, metallic glasses with excellent GFA in the Ni-Zr-Ti system can be rapidly screened. The successful application of this innovative approach in this system not only deepens the understanding of metallic glass formation mechanisms but also provides significant guidance for future materials design.