Elastic energies of graphene under uniaxial stretching and bending according to different interatomic potentials: Tersoff, Brenner (REBO-1990, REBO-2000, REBO-2002, AIREBO), LCBOP, PPBE-G, ReaxFF-CHO and ReaxFF-C2013
Description
Calculations of the elastic energy of graphene under uniaxial stretching and elastic energies of carbon nanotubes were performed using different interatomic potentials: Tersoff, REBO-1990, REBO-2000, AIREBO, REBO-2002, LCBOP, PPBE-G, ReaxFF-CHO and ReaxFF-C2013. The MD-kMC code was used for REBO-1990 and REBO-2002 and LAMMPS for the rest. The data include: (1) calculated equilibrium bond lengths and binding energies of graphene, (2) calculated dependences of the Poisson's ratio and potential energy of graphene on the elongation applied in the armchair or zigzag direction up to the maximal elongation of 3% (the Poisson's ratio is taken into account in calculations of the energy dependences), (3) calculated potential energies of large-diameter carbon nanotubes (100,0) - (2000,0).