Mechanical Properties of Graphene Networks under Compression: A Molecular Dynamics Simulation

Abstract

Molecular dynamics simulation is used to study and compare the mechanical properties obtained from compression and tension numerical tests of multilayered graphene with an increased interlayer distance. The multilayer graphene with an interlayer distance two-times larger than in graphite is studied first under biaxial compression and then under uniaxial tension along three different axes. The mechanical properties, e.g., the tensile strength and ductility as well as the deformation characteristics due to graphene layer stacking, are studied. The results show that the mechanical properties along different directions are significantly distinguished. Two competitive mechanisms are found both for the compression and tension of multilayer graphene—the crumpling of graphene layers increases the stresses, while the sliding of graphene layers through the surface-to-surface connection lowers it. Multilayer graphene after biaxial compression can sustain high tensile stresses combined with high plasticity. The main outcome of the study of such complex architecture is an important step towards the design of advanced carbon nanomaterials with improved mechanical properties.

Comparison of Interatomic Potentials for Modeling Defects in Graphene Using Molecular Dynamics

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Graphene Nanocomposites as Innovative Materials for Energy Storage and Conversion—Design and Headways

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