硅掺杂对单壁碳纳米管结构和力学性质影响.pdfVIP

Molecular-Dynamics Study of the influences of Si-doping upon the structure and the mechanical properties of carbon nanotube Haiyang Song Heming Sun Department of Applied Physcis, Beijing Institute of Technology, Beijing, China, 100081 Email: songhaiyang-110@ Abstract: 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. Keywords: molecular dynamics simulation, carbon nanotube, Young’s modulus, Si-doping 1.Introduction Since the first report of carbon nanotubes (CNTs) by Iijima [1], research on CNTs has been attracting much attention to explore their unusual electronic and mechanical properties. Both experimental and theoretical studies indicated that CNTs are material with extraordinary high stiffness and axial strength. Due to their large aspect ratios and small diameters, CNTs have emerged as potentially attractive materials