Atomistic Failure Mechanism of Single Wall Carbon Nanotubes with Small Diameters  

作　　者：纪冬 高翔 孔向阳 李家明 

机构地区：[1]Department of Physics, Shanghai Jiao Tong University, Shanghai 200240 [2]Department of Materials Science and Engineering, Shanghai diao Tong University, Shanghai 200240 [3]The Key Laboratory of Atomic and Molecular Nanosciences, Department of Physics, Tsinghua University, Beijing 100084

出　　处：《Chinese Physics Letters》2007年第1期165-168,共4页中国物理快报（英文版）

基　　金：Supported by the Ministry of Science and Technology and the Ministry of Education of China, the Key Project of the Ministry of Education of China under Grant No 306020, the National Natural Science Foundation of China under Grant Nos 10314010 and 50525208, the National High-Tech ICF Committee in China, the Yin-He Super-computer Center, Institute of Applied Physics and Mathematics, Beijing, China, and the State Key Basic Research and Development Programme of China under Grant No 2001CB610508.

摘　　要：Single wall carbon nanotubes with small diameters （〈 5.0 A） 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 chirMities. The direct bond-breaking mechanism is responsible for the brittle fracture behaviour of nanotubes with small diameters.Single wall carbon nanotubes with small diameters （〈 5.0 A） 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 chirMities. The direct bond-breaking mechanism is responsible for the brittle fracture behaviour of nanotubes with small diameters.

分 类 号：O562[理学—原子与分子物理]