A REBO-potential-based model for graphene bending by -convergence

DOI10.1007/S00205-018-1236-2zbMATH Open1400.82330arXiv1706.07751OpenAlexW3100235385MaRDI QIDQ1661667FDOQ1661667

Authors: Cesare Davini, Antonino Favata, Roberto Paroni 

Publication date: 16 August 2018

Published in: Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Abstract: An atomistic to continuum model for a graphene sheet undergoing bending is presented. Under the assumption that the atomic interactions are governed by a harmonic approximation of the 2nd-generation Brenner REBO (reactive empirical bond-order) potential, involving first, second and third nearest neighbors of any given atom, we determine the variational limit of the energy functionals. It turns out that the $Gamma$-limit depends on the linearized mean and Gaussian curvatures. If some specific contributions in the atomic interaction are neglected, the variational limit is non-local.

Full work available at URL: https://arxiv.org/abs/1706.07751

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zbMATH Keywords

homogenization theorybending energy\(\Gamma\)-limit energy

Mathematics Subject Classification ID

Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Statistical mechanics of nanostructures and nanoparticles (82D80)

Cites Work

• An atomistic-based finite deformation membrane for single layer crystalline films
• Homogenization of a graphene sheet
• Geometry and self-stress of single-wall carbon nanotubes and graphene via a discrete model based on a 2nd-generation REBO potential
• Internal lattice relaxation of single-layer graphene under in-plane deformation
• Curvature-dependent surface energy for free-standing monolayer graphene
• How graphene flexes and stretches under concomitant bending couples and tractions
• Hexagonal lattices with three-point interactions
• Homogenization of hexagonal lattices
• Homogenization of hexagonal lattices

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