Effect of defect guided out-of-plane deformations on the mechanical properties of graphene

TC Sagar and V Chinthapenta and MF Horstemeyer, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 29, 83-99 (2021).

DOI: 10.1080/1536383X.2020.1813720

In this paper, nanoscale mechanical properties and failure behavior of graphene with Stone-Wales defect concentration were investigated using molecular dynamics simulations with the latest ReaxFF(C-2013)potential that can accurately capture bond breakages of graphitic compounds. The choice of interatomic potential plays an essential role in capturing the deformation mechanism accurately. Stable configuration of two- dimensional graphene experiences out-of-plane deformation leading to ripples and wrinkles in graphene. It is observed that the mechanical properties such as Young's modulus, ultimate tensile strength, and the fracture strain are dependent on the out-of-plane deformation, temperature, defect concentration, defect orientation, defect layout and loading configuration. It is observed that the post transient phase non- homogenous ripples and wrinkles influence the mechanical properties at low and high defect concentrations, respectively.

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