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Computational Nanomechanics of Graphene Membranes

  • Romain Perriot (a1), Xiang Gu (a2) and Ivan I. Oleynik (a3)

Molecular Dynamics (MD) simulations of nanoindentation on graphene membranes were performed. The 2-d Young's modulus of the graphene monolayer was determined as 243 ± 18 N/m and the breaking strength as 41 ± 3 N/m. These values agree reasonably well with recent experimental results [1]. In addition, the simulations allowed us to examine the atomic-scale dynamics of membrane breaking during the nanoindentation, involving formation of an increasing number of lattice defects until membrane is completely broken. The onset of defect appearance allowed us to determine the true elastic limit of graphene and the corresponding yield strength 29 ± 1 N/m which was not accessible experimentally. The defects consist of vacancies and Stone-Wales type defects. Long stable linear chains of sp bonded carbon atoms (carbynes) were observed under the indenter at the advanced stages of indentation. The dynamics of fracture propagation is governed by the shear stresses developed in the sample.

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