The effects of boron doping and boron grafts on the mechanical behaviour of armchair (6, 6)
and zigzag (10, 0) single-walled carbon nanotubes (SWCNTs) under axial loading are
investigated using the molecular dynamics (MD) simulation method. The results show that
Young’s moduli, the tension strength, the buckling loads and the buckling strains of SWCNTs
decrease after functionalization. The influences of the distribution density of functionalization
on Young’s moduli of SWCNTs are also systematically studied. The results show that Young’s
moduli of SWCNTs gradually decrease with the increase in the distribution density. For three
types of distribution density, i.e. 6.25%, 12.5% and 25.0%, the decreased magnitudes of
Young’s moduli of armchair (6, 6) SWCNT for boron doping (respectively boron grafts) are
10.4%, 16.9% and 31.2% (respectively 5.5%, 7.9% and 14.1%). The results further indicate
that the degree of degradation of Young’s moduli of SWCNT is more sensitive to boron doping
than to boron grafts under the condition of the same distribution density. The general
conclusions derived from this work may be of importance in devising high-performance Mg
matrix composite materials.
J. Phys. D: Appl. Phys. 42 (2009) 225402 (6pp)