Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws

The combined effect of lattice orientation (Fig. 1(a)), domain size and crack length (Fig. 1(b)) on the mechanical properties of Graphene, namely the yield strength and strain, are studied extensively based on molecular dynamics (MD) simulations. Numerical predictions are compared to the continuum-based laws of size effect and multifractal scaling. Stresses estimated from the MD simulations, around the crack tip before and after the first bond break for domain sizes 10 nm, 43 nm, 60 nm and 86 nm, when the lattice is oriented along (c) 0° and (d) 30°. Configurations just before and after the first bond break and after the second bond break, are shown in the first, second and third columns, respectively. The yield strength is found to vary with the specimen size as ≈L−1/3, which is in agreement with the multifractal scaling law and as the inverse square of the initial crack length ≈a0-1/2, satisfying the Griffith's energy criteria for fracture.214