Molecular dynamics simulations on deformation and fracture of bi-layer graphene with different stacking pattern under tension

Based on AIREBO (Adaptive Intermolecular Reactive Empirical Bond Order) potential, molecular dynamics simulations (MDs) are performed to study the mechanical behavior of AB- and AA-stacked bi-layer graphene films (BGFs) under tension. Stress-strain relationship is established and deformation mechanism is investigated via morphology analysis. It is found that AA-stacked BGFs show wavy folds, i.e. the structural instability, and the local structure of AB-stacked BGFs transforms into AA-stacked ones during free relaxation. The values of the Young's modulus obtained for AA-stacked zigzag and armchair BGFs are 797.2 GPa and 727.4 GPa, and those of their AB-stacked counterparts are 646.7 GPa and 603.5 GPa, respectively. In comparison with single-layer graphene, low anisotropy is observed for BGFs, especially AB-stacked ones. During the tensile deformation, hexagonal cells at the edge of BGFs are found to transform into pentagonal rings and the number of such defects increases with the rise of tensile strain.