Mechanical and structural properties of monatomic zirconium metallic glass under pressure variations and annealing processes: A molecular dynamics study

The aim of this study is to investigate how different pressure levels and annealing times affect the local atomic structure and mechanical properties of pure zirconium metallic glasses. Using molecular dynamics simulations with the embedded atom method, we explored how these changes influence the material's inherent characteristics. Analysis of the radial distribution function, coordination number, and Voronoi tessellation revealed a spectrum of structural arrangements in metallic glass formed across a pressure range of 0–70 GPa. Additionally, the glass transition temperature increased with increasing pressure, accompanied by reduced free volume. The annealing process, ranging from 0 to 5 ns on metallic glass synthesized under 0 GPa pressure, showed the coordination number's significance in achieving a glassy state. Regarding mechanical behavior, both elastic constants and moduli showed a progressive increase with rising pressure, while Young's modulus and hardness displayed enhanced values with longer annealing times. •Increased pressure raises the glass transition temperature and reduces free volume, enhancing structural stability.•Pressure alters the topological structure and environments of zirconium metallic glass.•Rising pressure leads to a progressive increase in elastic constants and moduli.•Longer annealing times result in improved Young's modulus and hardness, indicating enhanced rigidity and resistance to deformation.