Abstract
In this paper, a Si-doped single-walled carbon nanotube(SWCNT) (7,7) and several perfect armchair SWCNTs are investigated usingthe classical molecular dynamics simulations method. The inter-atomicshort-range interaction is represented by empirical Tersoff bond orderpotential. The computational results show that the axial Young's modulus ofthe perfect SWCNTs are in the range of 1.099±0.005 TPa, which is in goodagreement with the existing experimental results. From our simulation, theSi-doping decreases the Young's modulus of SWCNT, and with the increasedstrain levels, the effect of Si-doped layer in enhancing the local stresslevel increases. The Young's modulus of armchair SWCNTs are weakly affectedby tube radius.
Published Version
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