Diameter-Change-Induced Transition in Buckling Modes of Defective Zigzag Carbon Nanotubes

Abstract

In general, the insertion of Stone-Wales (SW) defects into single-walled carbon nanotubes (SWNTs) reduces the buckling resistance of SWNTs under axial compression. The magnitude of reduction is more noticeable in zigzag-type SWNTs than armchair- or chiral-type SWNTs; however, the relation between the magnitude of reduction and aspect ratio of the zigzag SWNTs remains unclear. This study conducted molecular dynamics (MD) simulation to unveil the buckling performance of zigzag SWNTs exhibiting SW defects with various tube diameter. The dependencies of energetically favorable buckling modes and the SW-defect induced reduction in the critical buckling point on the tube diameter were investigated in a systematic manner. In particular, an approximate expression for the critical buckling force as a function of the tube diameter was formulated based on the MD simulation data.

Defect formation mechanisms in metal nanowire under cyclic loading: a molecular dynamics study

“…For reliable design of the devices, it is required to investigate the mechanical properties of nanomaterials. The deformation behaviors and structural stabilities of the low-dimensional systems with/without defects have been investigated by numerical simulation thus far since the beginning of the 'computer era' to control and design the mechanical properties [17][18][19]. Especially, the fracture and fatigue properties are crucial for the reliability of the products.…”