Deformation and instability of three-dimensional graphene honeycombs under in-plane compression: Atomistic simulations

Abstract

While monolayer graphene is known strong and brittle, its three-dimensional (3D) scaleup to architected assemblies, such as graphene aerogels, leads to superior compressibility and resilience. 3D graphene assemblies feature nanoscale characteristic dimensions, and their constitutive mechanical behaviors arise from complex deformation modes. However, whether 3D graphene assemblies exhibit deformation mechanisms widely observed in conventional foams is unclear. Using molecular dynamics simulations, we explore the deformation and instability mechanisms in a 3D graphene honeycomb subjected to uniaxial in-plane compression. Our simulations capture the orientation-dependence of stress–strain response and deformation mode. Compression along the armchair direction causes progressive buckling and results in a structural transformation. In contrast, compression along the zigzag direction results in localized shearing. These findings demonstrate that deformation and instability mechanisms in 3D graphene honeycombs are very similar to those identified in hexagonal honeycombs at the macro-scale level, both experimentally and theoretically.