Influence of cooling rate and pressure on the structural and mechanical properties of iron monatomic metallic glasses: Insights from molecular dynamics simulations

This study investigates the mechanical and structural properties of monoatomic iron metallic glasses under various cooling rates and pressures using a molecular dynamics simulation combined with the Embedded Atom Method potential. By examining the glass transition temperature (T_g), radial distribution function, and Voronoi polyhedra analysis, we elucidated the influence of cooling rates (5 × 10¹² - 5 × 10¹³ K/s) and pressures (0–10 GPa) on the formation and stability of the amorphous structure. Our results demonstrate that higher cooling rates and pressures lead to increased T_g, enhanced atomic packing density, and more pronounced short-range order. Mechanical tensile tests reveal that ultimate strength decreases with increasing cooling rates, while elastic modulus shows a complex dependency on both cooling rate and pressure. The findings provide insights into optimizing the mechanical properties of bulk metallic glasses through controlled cooling and pressure application.