Finite Temperature Lattice Properties of Graphene Beyond the Quasiharmonic Approximation

The thermal and mechanical stability of graphene is important for many potential applications in nanotechnology. We calculate the temperature dependence of the lattice parameter, elastic properties, and heat capacity by means of atomistic Monte Carlo simulations that allow us to go beyond the quasiharmonic approximation. We predict an unusual, nonmonotonic, behavior of the lattice parameter with a minimum at T approximately 900 K and of the shear modulus with a maximum at the same temperature. The Poisson ratio in graphene is found to be small approximately 0.1 in a broad temperature interval.