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 (Tg), radial distribution function, and Voronoi polyhedra analysis, we elucidated the influence of cooling rates (5 x 1012 - 5 x 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 Tg, 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.