Activation energy evolution during large-strain cyclic loading induced structural rejuvenation in a CuZr metallic glass

This study combines molecular dynamics simulations with the activation-relaxation technique to investigate the rejuvenation behavior of Cu₆₄Zr₃₆ metallic glass under large-strain cyclic loading. The research reveals that large-strain cyclic loading effectively increases the potential energy of the configuration, promotes atomic rearrangement processes, and significantly reduces the activation energy barrier. By analyzing the evolution of ten representative atomic clusters during the loading process, notable changes in icosahedral clusters are observed, demonstrating their sensitivity to mechanical loading. Additionally, the average activation energy barrier of the central atoms in specific cluster types decreases with the degree of rejuvenation, indicating that the activation energy depends not only on the nearest-neighbor arrangement but also on the environment beyond the first coordination shell. For the potential energy landscape (PEL), high-energy configurations consistently exhibit lower average activation energies, while low-energy configurations display higher energy barriers. The evolution of activation energy in samples subjected to different large-strain cyclic loads provides a pathway for exploring the characteristics of complex PEL and enhances the understanding of the local features of the PEL for amorphous solids.