Atomistic study of mechanical properties of SiGe hollow-core nanowires

Abstract Molecular dynamics simulations were conducted to investigate the tensile mechanical properties of hollow-core SiGe nanowires. The results show that both the elastic modulus and ultimate strength decrease with increasing cavity radius. Larger cavities also promote the formation of a plastic deformation region and pronounced necking before fracture—features typically associated with ductile behavior. Additionally, the effects of temperature, composition, and vacancy defects on the mechanical response were investigated. The simulations indicate that increasing temperature, Ge content, and vacancy concentration all lead to further reductions in elastic modulus and tensile strength. Finally, the evolution of fracture mechanisms at elevated temperatures was analyzed, revealing temperature-induced structural transformations during failure.