Mechanical stretching behavior simulation of SWCNT and SWCNT-Ni

Abstract

When one-dimensional single atom chain was placed at the center of single wall carbon nano-tube (SWCNT) along the axis, and using the molecular dynamics simulation, the mechanical strength of a single-walled could be obtained in terms of the stress-strain curve. At this temperature of 0K, the ultimate stress of a SWCNT with one-dimensional single atom chain was higher than that of a SWCNT without this chain structure, and the result was reverse at 300K. With regard to the rupture of SWCNT, it can be observed that the SWCNT without single atom chain yielded more easily than the decorated SWCNT. The rupture of SWCNT was initiated at the location of distortion, which was introduced by thermal fluctuation and the interference of metal atoms. With the temperature rising, the SWCNT with or without atom Ni will be more likely to fracture. At last, for investigating the influence of increasing atom chains on the mechanical properties of the SWCNT, multi atom chains structure was also used in implementing the same simulation.