Influence of odd and even number of Stone–Wales defects on the fracture behaviour of an armchair single-walled carbon nanotube under axial and torsional strain

Abstract

Using Brenner's bond-order potential to represent the interaction of the in-plane C–C bond, an armchair (8,8) single-walled carbon nanotube is investigated by molecular dynamics simulation under axial loading and twist, both for perfect and imperfect lattices introducing an increasing number of Stone–Wales (SW) defects. The Young modulus, shear modulus, tensile strength, shear strength, ductility, stiffness and toughness are computed. All the mechanical characteristics are found to change appreciably by the inclusion of SW defects. Two distinct patterns of fracture mode are observed with odd and even numbers of defects. A clear evidence of the defect–defect interaction is observed when more than one defect is included.

Keywords:

• molecular dynamics simulation
• single-walled carbon nanotube
• mechanical properties
• Stone–Wales defect

PACS::

• 61.46.Fg
• 62.25. − g
• 62.25.Mn
• 81.07.De