Mechanical behavior of graphene sheet using atomic-scale finite element method

Abstract eng:
In this work we continue to further develop the atomic-scale finite element method (AFEM) [1,3,4], to study the mechanical behavior of pristine graphene sheets as well as those with vacancy defects. In the present AFEM implementation, the stiffness matrices were obtained from a second- generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons, as given by [2]. The force-strain relationships for a pristine graphene sheet and a sheet with crack are obtained from AFEM and Molecular Dynamics (MD) simulations in order to compare the accuracy and efficiency of AFEM. We also define the basic atomic elements on the edges and close to a row of vacancies, and compare the total energy of the atomic elements from AFEM and MD, in order to study the influence of nanoscale cracks and boundary conditions on the strength of graphene. The current formulation with modified atomic finite elements show good stability and convergence.

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