Atomistic simulation and continuum modeling of graphene nanoribbons under uniaxial tension

Modelling and Simulation in Materials Science and Engineering (Impact Factor: 1.93). 06/2011; 19(5):054006. DOI: 10.1088/0965-0393/19/5/054006

ABSTRACT Atomistic simulations are performed to study the nonlinear mechanical behavior of graphene nanoribbons under quasistatic uniaxial tension, emphasizing the effects of edge structures (armchair and zigzag, without and with hydrogen passivation) on elastic modulus and fracture strength. The numerical results are analyzed within a theoretical model of thermodynamics, which enables determination of the bulk strain energy density, the edge energy density and the hydrogen adsorption energy density as nonlinear functions of the applied strain based on static molecular mechanics simulations. These functions can be used to describe mechanical behavior of graphene nanoribbons from the initial linear elasticity to fracture. It is found that the initial Young's modulus of a graphene nanoribbon depends on the ribbon width and the edge chirality. Furthermore, it is found that the nominal strain to fracture is considerably lower for graphene nanoribbons with armchair edges than for ribbons with zigzag edges. Molecular dynamics simulations reveal two distinct fracture nucleation mechanisms: homogeneous nucleation for the zigzag-edged graphene nanoribbons and edge-controlled heterogeneous nucleation for the armchair-edged ribbons. The modeling and simulations in this study highlight the atomistic mechanisms for the nonlinear mechanical behavior of graphene nanoribbons with the edge effects, which is potentially important for developing integrated graphene-based devices.

  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: Doping as one of the popular methods to manipulate the properties of nanomaterials has received extensive application in deriving different types of graphene derivates, while the understanding of the resonance properties of dopant graphene is still lacking in literature. Based on the large-scale molecular dynamics simulation, reactive empirical bond order potential, as well as the tersoff potential, the resonance properties of N-doped graphene were studied. The studied samples were established according to previous experiments with the N atom’s percentage ranging from 0.38%-2.93%, including three types of N dopant locations, i.e., graphitic N, pyrrolic N and pyridinic N. It is found that different percentages of N-dopant exert different influence to the resonance properties of the graphene, while the amount of N-dopant is not the only factor that determines its impact. For all the considered cases, a relative large percentage of N-dopant (2.65% graphitic N-dopant) is observed to introduce significant influence to the profile of the external energy, and thus lead to an extremely low Q-factor comparing with that of the pristine graphene. The most striking finding is that the natural frequency of the defective graphene with N-dopant’s percentage higher than 0.89% appears larger than its pristine counterpart. For the perfect graphene, the N-dopant shows larger influence to its natural frequency. This study will enrich the current understanding of the influence of dopants on graphene, which will eventually shed lights on the design of different molecules-doped graphene sheet.
    Applied Mechanics and Materials 05/2014; 553:3-9.

Full-text (4 Sources)

Available from
Jun 5, 2014