Sharif Digital Repository

Molecular dynamics (MD) simulations have been widely used to study the structure of metallic glasses (MGs) at atomic scale. However, ultrafast cooling rates in MD simulations create structures that are substantially under-relaxed. In this study, we introduce long-term pressurized annealing up to 1 μs slightly below the glass-transition temperature, Tg, in MD simulation, which effectively relaxes the structure of Cu64Zr36 MG toward experimental conditions. It is found that applying hydrostatic pressure up to 2 GPa relaxes the MG to low-energy states whereas higher pressures retard relaxation events. In the sample annealed at 2 GPa pressure, equivalent cooling rate reaches to 3.7 × 107 K/s,...