Molecular Dynamics Assessment of Mechanical Properties of Fullerphene and Fullerphene/Graphene Composite

Quasi-hexagonal-phase fullerene (qHPC₆₀) is an asymmetrically ordered arrangement of fullerene in the two-dimensional plane, which has been synthesized recently. In this study, we performed a comprehensive investigation of the anisotropic mechanical properties of a qHPC₆₀/graphene composite by means of molecular dynamics simulations. We assessed the mechanical properties of the 2D torsion-angle fullerene model with three force-fields: AIREBO, REAXFF, and TERSOFF. The results of the uniaxial tensile tests show that while the variations in fracture stress and fracture strain, with respect to pre-crack size, had similar trends for the three force-fields, AIREBO was more sensitive than REAXFF. The presence of cracks degraded the mechanical properties. Simulations of tensile tests on the qHPC₆₀/graphene composite revealed that the graphene substrate significantly increased mechanical strength. Our results suggest qHPC₆₀ holds various promising implications for composites.