A molecular dynamics study of the mechanical properties of graphene nanoribbon-embedded gold composites

Conclusions

Molecular dynamics simulations of a single-crystal gold nanosheet and GNR–gold composites were performed, and the stress– strain curves were derived. The tensile stress of 6.65 GPa and Young’s modulus of 54.017 GPa of the single-crystal gold nanosheet obtained from simulations are very close to previously reported experimental results. The mechanical properties of the GNR/Au composites are better than those of the single-crystal gold nanosheet. Simulations show that the breaking of C–C sp2 bonds contributes to the loss of strength of GNR/Au composites. In addition, a higher temperature leads to structure rupture and decreases in Young’s modulus, strength, and fracture strain due to thermal fluctuation. The effect of length on the mechanical properties of GNR/Au composites was studied. The Young’s modulus of the inner GNR/Au composites is sensitive to length. The inner or outer GNR-embedded position has no significant effect on the strength and fracture strain. The results suggest that the GNR–gold composites are suitable for high-performance composite materials. It is worth noting that only the weak GNR/ matrix interface was considered in this study. Strong interface bonding between the graphene and the matrix may be achieved through the functionalization of graphene. This will be our future research topic.