Effect of monovacancy defects on anisotropic mechanical behavior of monolayer graphene: A molecular dynamics study

The mechanical properties of monolayer graphene were studied using molecular dynamics (MD) simulation. The simulation results show that the tensile stress in the [010] crystal direction is greater than that in the [110] and [100] directions under uniaxial tensile. This confirms that graphene exhibits anisotropic behavior when subjected to external loading, resulting in changes in the Young's modulus in different directions. The calculated Young's modulus were 764.68 GPa, 532.50 GPa and 697.83 GPa for the [010], [110] and [100] directions, respectively. On this basis, the effect of defects on the mechanical properties was also considered. When there are vacancy defects, the stress concentration is linearly distributed along the Zigzag direction on both sides of the atomic vacancy defects. The effect of crack defects on the mechanical properties of graphene [010] crystal direction is the most significant. With the increase of crack size, the difference in fracture strength and fracture toughness calculated by MD simulation and the Griffith model decreases gradually. The potential energy of the non-defect model was found to be the highest, with the potential energy decreasing as the defect size increases. In addition, it was found that the strain rate also affects the stress-strain behavior of the monolayer graphene. However, when the crack size is large, the difference in the effect of strain rate on the anisotropic tensile fracture stress can be ignored.