Elastic constants of graphene: Comparison of empirical potentials and DFT calculations

IV Lebedeva and AS Minkin and AM Popov and AA Knizhnik, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 108, 326-338 (2019).

DOI: 10.1016/j.physe.2018.11.025

The capacity of popular classical interatomic potentials to describe elastic properties of graphene is tested. The Tersoff potential, Brenner reactive bond-order potentials REBO-1990, REBO-2000, REBO-2002 and AIREBO as well as LCBOP, PPBE-G, ReaxFF-CHO and ReaxFF-C2013 are considered. Linear and non-linear elastic response of graphene under uniaxial stretching is investigated by static energy calculations. The Young's modulus, Poisson's ratio and high-order elastic moduli are verified against the reference data available from experimental measurements and ab initio studies. The density functional theory calculations are performed to complement the reference data on the effective Young's modulus and Poisson's ratio at small but finite elongations. It is observed that for all the potentials considered, the elastic energy deviates remarkably from the simple quadratic dependence already at elongations of several percent. Nevertheless, LCBOP provides the results consistent with the reference data and thus realistically describes in-plane deformations of graphene. Reasonable agreement is also observed for the computationally cheap PPBE-G potential. REBO-2000, AIREBO and REBO-2002 give a strongly non-linear elastic response with a wrong sign of the third-order elastic modulus and the corresponding results are very far from the reference data. The ReaxFF potentials drastically overestimate the Poisson's ratio. Furthermore, ReaxFF-C2013 shows a number of numerical artefacts at finite elongations. The bending rigidity of graphene is also obtained by static energy calculations for large-diameter carbon nanotubes. The best agreement with the experimental and ab initio data in this case is achieved using the REBO-2000, REBO-2002 and ReaxFF potentials. Therefore, none of the considered potentials adequately describes both in-plane and out-of- plane deformations of graphene.

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