Abstract： Single wall carbon nanotubes with small diameters (<5.0Å) subjected to bending deformation are simulated by orthogonal tight-binding molecular dynamics approach. Based on the calculations of C--C bond stretching and breaking in the bending nanotubes, we elucidate the atomistic failure mechanisms of nanotube with small diameters. In the folding zone of bending nanotube, a large elongation of C--C bonds occurs, accounting for the superelastic behaviour. The C--C bonds parallel to the axis direction of nanotube are broken firstly due to the sustained longitudinal stretching strain, giving rising to forming one-notch or two-notch bond-breaking mode depending on nanotube chiralities. The direct bond-breaking mechanism is responsible for the brittle fracture behaviour of nanotubes with small diameters.
JI Dong;GAO Xiang;KONG Xiang-Yang;LI Jia-Ming;. Atomistic Failure Mechanism of Single Wall Carbon Nanotubes with Small Diameters[J]. 中国物理快报, 2007, 24(1): 165-168.
JI Dong, GAO Xiang, KONG Xiang-Yang, LI Jia-Ming,. Atomistic Failure Mechanism of Single Wall Carbon Nanotubes with Small Diameters. Chin. Phys. Lett., 2007, 24(1): 165-168.
2007, Vol. 24 
