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| in this paper, a Si-doped armchaired single-walled carbon nanotube (SWCNT) (7, 7) and a perfect SWCNT (7, 7) are investigated using the classical molecular dynamics (MD) simulations method. The inter-atomic short-range interaction is represented by empirical Tersoff bond order potential. The computational results show that there is radius amplification in the Si-doped layer and the Young’s moduli of the Si-doped (7, 7) SWCNT is 1.015TPa and of the perfect (7, 7) SWCNT is 1.096 TPa, it is in good agreement with the existing experimental results. From our simulation, Si-doping decreases the Young’s modulus of SWCNT and with the increased strain levels, the effect of Si-doped layer in enhancing the local stress level increases. |
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| Keywords:molecular dynamics simulation, carbon nanotube, Young’s modulus, Si-doping |
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