Structural rejuvenation and mechanical resilience of CuZr metallic glasses under ion irradiation using molecular dynamics simulations

Molecular dynamics simulations were conducted to investigate the structural and mechanical response of CuZr metallic glasses (MGs) under ion irradiation. Amorphous models of Cu 64 Zr 36 , Cu 50 Zr 50 , and Cu 46 Zr 54 were prepared and subjected to primary knock-on atoms (PKAs) with energies up to 10 keV. Structural analysis using Voronoi tessellation and atomic volume calculations revealed that irradiation leads to a modest increase in potential energy (PE), indicative of rejuvenation, but induces only minor changes in local atomic configurations and full icosahedral cluster populations. Despite energy deposition, MGs exhibit strong self-healing behavior, annihilating radiation-induced defects. Compression tests showed that mechanical properties, including stress-strain response, Poisson’s ratio, and elastic moduli, remained largely unchanged across irradiation conditions. Slight decreases in shear and bulk moduli were observed, primarily influenced by temperature and composition rather than radiation. These findings confirm the exceptional radiation tolerance of CuZr MGs and their potential suitability for structural applications in extreme environments.