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Mechanical Behaviors of Carbon Nanotubes by Lu-Wen Zhang, Yan Jianwei, K.M. Liew

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Chapter 3

Classical Molecular Dynamics Simulations

Abstract

Classical molecular dynamics simulation as one of the typical atomistic simulations is widely and successfully used in the study of mechanical properties of carbon nanotubes (CNTs). The basic concept of this method is to simulate the time evolution of a system. It describes a system’s atomic-scale dynamics, in which atoms and molecules move while interacting with many of the other atoms and molecules in the vicinity. Brenner potential and the second-generation reactive empirical bond order potential are given to reflect carbon atomic interaction. Firstly, Young’s moduli of CNTs with impurities are extracted and reconstructions of tube with vacancy are investigated. Then buckling, fracture ...

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