Coupled molecular/continuum mechanical modeling of graphene sheets

Single layer graphene sheets (SLGSs) are studied by using the coupling of atomistic and continuum domains based on least squares projections of atomistic and continuum displacement fields. The augmented problem is solved by using the Lagrange multiplier method and it allows multiple numbers of molecular mechanic (MM) domains in a single continuum mechanic (CM) domain in which the MM domain(s) can be placed arbitrarily. In the atomistic models, harmonic and modified Morse potentials are employed to solve sample problems. In order to verify the proposed approach, local deformation and damage of SLGSs are examined by solving sample static benchmark and fracture mechanic problems; then, comparisons are made with the results reported in literature. The proposed approach can compute the deformations of SLGSs in high accuracy, is very flexible to compute local solutions and can easily be applied to other materials.

We developed a method for coupling of atomistic and continuum domains of graphene sheets based on least squares projections of atomistic and continuum displacement fields.Figure optionsDownload as PowerPoint slideHighlights
► In this paper, coupling of atomistic and continuum domains of SLGSs is presented.
► In the atomistic models, harmonic and modified Morse potentials are employed.
► In the continuum domain, it is assumed that plane stress conditions exist.
► Efficiency of the method is illustrated by using defect-free and defected SLGSs.
► It is shown that coupling method can compute the deformations of SLGSs accurately.