BEHAVIOR OF DIFFERENT MODELS OF GRAPHENE UNDER TENSION

Abstract

Young’s modulus and Poisson’s ratio for graphene sheet models have been calculated in the framework of the finite element method as well as using semi-empirical PM6 and ab initio and DFT approaches. All three groups of the methods predict a monotonic increase of Young’s modulus with increasing a sample size with turning the curves to asymptote for bulk samples. Young’s modulus value calculated using quantum-chemical method PM6 converges to 1.01 TPa, reaching this value for the 9 × 15 model (C₃₀₄H₅₀). This value is in a good agreement with the literature data obtained both experimentally and theoretically for a bulk sample of graphene.