Buckling Failure Analysis of Defective Carbon Nanotubes Using Molecular Dynamics Simulation

Abstract

Buckling failure under axial compression of defective single-walled carbon nanotubes (SWCNT) having (n, n) and (n, 0)-helicity is studied. Different types of vacancy defects such as monovacancy, bivacancies and tetravacancies as well as topological defect such as Stone–Thrower–Wales with their symmetric and asymmetric distribution are considered. The influence of these initial manufacturing defects on the compression properties is closely studied. The simulation results for armchair (11, 11) and zigzag (19, 0) tubes show that even a single missing atom reduces the buckling capacity of SWCNT. In general, buckling properties deteriorate higher by increasing the missing atoms and asymmetry distribution of vacancy cluster. Further, both vacancy defects and topological defects affect the compression capacity considerably. Zigzag carbon nanotubes (CNTs) have higher compression strength but are more sensitive to vacancy defects than compared to their armchair counterparts. STW defect has more detrimental effect on buckling capacity of armchair SWCNTs than its defective zigzag SWCNT counterparts.