Structural evolution, GFA and mechanical properties of Zr-Cu-Al ternary metallicglasssystem: A molecular dynamics simulation study

Metallic glass (MG) structures have gained significant attention due to their unique properties. Thesematerials mostly exhibit short-range order in the form of polyhedral clusters, which greatly influencethe final properties, stability of the metallic glass and higher glass formation. In this study, classicalmolecular dynamics simulations are employed to calculate the glass transition temperature of a ternaryZr۴۷Cu۴۶Al۷ structure, then analyzing the atomic structure at various temperatures during quenching toobserve and investigate the short-range order and the population of Voronoi polyhedra. Subsequently,the mechanical properties of the structure are evaluated through tensile testing. The results demonstratethat the present structure exhibits higher glass stability and desirable mechanical properties, includingsignificant yield stress, compared to other atomic percentages of the same composition and the binaryCuZr MGs.

Keywords:

Molecular dynamics simulation , Metallic glasses , GFA , Short-range order , Voronoianalysis , Mechanical properties.