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

DOI10.1007/S00205-018-1236-2zbMATH Open1400.82330OpenAlexW3100235385MaRDI 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)

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

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)

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.

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Cites work

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

Cited in

(3)

• Ripples in graphene: a variational approach
• scientific article; zbMATH DE number 7122571 (Why is no real title available?)
• Curvature-dependent surface energy for free-standing monolayer graphene

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