TY  - EJOU
AU  - Wei, Chengyu  
AU  - Srivastava, Deepak  
AU  - Cho, Kyeongjae  

TI  - Molecular Dynamics Study of Temperature Dependent Plastic Collapse of Carbon Nanotubes under Axial Compression
T2  - Computer Modeling in Engineering \& Sciences

PY  - 2002
VL  - 3
IS  - 2
SN  - 1526-1506

AB  - The temperature dependence of the plastic collapse of single-wall carbon nanotubes under axial compression has been studied with classical molecular dynamics simulations using Tersoff-Brenner potential for C-C interactions. At zero temperature, an (8,0) single-wall carbon nanotube under axial compression collapses by forming fins-like structure which remains within the elastic limit of the system, in agreement of previous molecular dynamics study. At finite temperatures, however, we find that temperature dependent fluctuations can activate the formation of sp3 bonds, in agreement with a recently proposed plastic collapse mechanism of the same nanotube with a generalized tight-binding molecular dynamics description. Furthermore, Stone-Wales defects are also found in the plastically collapsed structures. The thermal fluctuations are shown to drive nanotubes to overcome the energy barriers leading to plastically collapsed structures which have significantly lower strain energy (0.1eV/atom) than fins-like structure.
KW  - 

DO  - 10.3970/cmes.2002.003.255