Influence of defects on the mechanical properties of copper/graphene/2D-SiC composite material: a molecular dynamics simulation

Abstract The mechanical performance of copper/graphene/2D-SiC composites is critically influenced by intrinsic defects introduced during synthesis. In this paper, molecular dynamics (MD) simulation is utilized to investigate the influence of various defect types on the mechanical behavior of copper/graphene/2D-SiC composites under uniaxial tension and compression. The findings reveal that void defects in the copper matrix act as preferential dislocation sources, reducing composite peak stress and strain, exacerbated by increasing void size, with a 7 Å void radius causing a stress drop from 13.27 GPa to 11.60 GPa under x -axis tension. Single vacancies in the graphene/2D-SiC heterostructure significantly lower fracture strains in both layers, with a 0.28% defect concentrations increasing graphene’s fracture susceptibility. Double vacancies have a more detrimental impact on tensile properties than single vacancies at similar concentrations, further reducing the first peak stress. Stone–Wales defects exhibit a minor effect on the composite’s overall mechanical performance.