A REBO-potential-based model for graphene bending by \(\Gamma\)-convergence (Q1661667)

The paper presents the general framework of homogenization theory, confining the attention to the small displacements approximation. For the case of the out-of-plane deformations of graphene, the authors determine the variational limit -- in the sense of \(\Gamma\)-convergence -- of the discrete energy functionals under a topology that guarantees the convergence of minimizers. The authors describe the graphene energetics at atomistic level, as suggested by the 2nd generation Brenner potential. The authors then show that the limit functional describes a continuous two-dimensional medium fully accounting for the bending behavior of a graphene sheet. In order to study the behavior of the \(\mathcal{Z}\)-dihedral energy, the authors introduce three piecewise affine interpolants on strips of \(\mathbb{R}^{2}\). A compactness result is proved and the \(\Gamma\)-limit which in turn guarantees the convergence of minima and minimizers is determined. Also, the lower bounds of the limit energy are obtained. The authors prove that the \(\Gamma\)-limit energy depends on the square of the mean curvature and on the Gaussian curvature; the constitutive coefficients depend on the dihedral contribution and the self-stress. The authors then prove that, if both the self-stress and the \(C\)-energy are neglected, the \(\Gamma\)-limit is non-local and depends on a function which is the solution of a differential boundary value problem.