On the prediction of graphene’s elastic properties with reactive empirical bond order potentials

The elastic properties of graphene as described by the reactive empirical bond order potential are studied through uniaxial tensile tests calculations at both zero temperature, with a conjugate gradient approach, and room temperature, with molecular dynamics simulations. A perfect linear elastic behavior is observed at 0 K up to ≈0.1% strain. The Young’s modulus and Poisson’s ratio obtained with this potential are of ≈730 GPa and 0.39, respectively, with little chirality effects. These values differ significantly from former estimations, much closer to experimental values. We show that these former values have certainly been obtained by neglecting the effect of atomic relaxation, leading to a severe inaccuracy. At larger strains, an extended apparent linear domain is observed in the stress–strain curves, which is relevant to Young’s modulus calculations at finite temperature. Our molecular dynamics simulations at 300 K have allowed obtaining the following, chirality dependent, apparent Young’s moduli, 860 and 761 GPa, and Poisson’s ratios, 0.12 and 0.23, for armchair and zigzag loadings, respectively.