Elastic constants of graphene: Comparison of empirical potentials and DFT calculations
Sign Up to like & getrecommendations! Published in 2019 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2018.11.025
Abstract: Abstract 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… read more here.
Keywords: rebo 2002; rebo; poisson ratio; rebo 2000 ... See more keywords