Open Access

ARTICLE

Molecular Dynamics Study of Temperature Dependent Plastic Collapse of Carbon Nanotubes under Axial Compression

by Chengyu Wei¹, Deepak Srivastava,², Kyeongjae Cho¹

1 Department of Mechanical Engineering, Stanford University, California 94305-4040
2 NASA Ames Research Center, MS T27A-1, Moffett Field, California 94035-1000

Computer Modeling in Engineering & Sciences 2002, 3(2), 255-262. https://doi.org/10.3970/cmes.2002.003.255

Abstract

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.

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