Molecular Dynamics Simulation of Fracture of Graphene
A molecular dynamics (MD) simulation to assess the effect of crack length on the ultimate tensile strength of infinitely large armchair and zigzag graphene sheets is presented.The strength of graphene is inversely proportional to the square-root of crack length as in continuum fracture theories.Further comparison of the strength given by MD simulations with Griffiths energy balance criterion demonstrates a reasonable agreement.Armchair and zigzag graphene sheets with 2.5 nm long crack exhibit around 55% of the strength of pristine sheets.Investigation of the influence of temperature on the strength of graphene indicates that sheets at higher temperatures fail at lower strengths,due to high kinetic energy of atoms.We also observe out-of-plane deformations of the crack tip at equilibrium configuration of both types of sheets due to compressive forces acting on the crack surface.This deformation propagates with applied strain in the direction normal to the crack and eventually generates ripples in the entire sheet.
Graphene Fracture Molecular Dynamics Vacancy Defects
Dewapriya M. A. N Rajapakse R. K. N. D Srikantha Phani A
School of Engineering Science,Simon Fraser University,Burnaby,BC,Canada Department of Mechanical Engineering,The University of British Columbia,Vancouver,BC,Canada
国际会议
北京
英文
1-6
2013-06-16（万方平台首次上网日期，不代表论文的发表时间）