Mechanical Characterizations and Interface Dynamics of Nanoscratched Graphene Using Molecular Dynamics

Journal of Computational and Theoretical Nanoscience(2013)

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摘要
The interface dynamics and nanoscratched mechanisms of few-layered graphene are investigated using molecular dynamics (MD) simulation. The interface dynamics mainly include the atomic deformations, the nanoscratched layers, and the slip vector. The nanoscratched mechanisms include the nanoscratched shear force, the normal force, the lateral force, and the contact pressure. The simulation results show the graphene atoms easily piled up in front of the nanoindenter and in two sides of the nanoindenter. The disorder and the plastic mobility of atomic structures increased with increasing scratched distance. The sp(2) honeycomb lattice of grapheme changed to sp(3) structures after nanoscratching. The scratched shear force, lateral force, normal force, and contact pressure increased with increasing graphene layers. This can be attributed to the contact area between the grapheme atoms and the nanoindenter increasing with increasing graphene layers. A stress that is normal to the slip plane is greater for homogeneous dislocation nucleation in a single crystal. There have the dislocations of glide and shuffle in the graphene slip vector.
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关键词
Molecular Dynamics,Nanoscratching,Graphene,Interface Dynamics
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