Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1561132 | Computational Materials Science | 2013 | 6 Pages |
Abstract
In previous molecular dynamics (MD) simulations of deformation behavior of carbon nanotubes (CNTs), displacement rates ranging from 5.0Â ÃÂ 10â3 to 8.0Â ÃÂ 10â4Â nm/step were used. In this work, a slower displacement rate (1.4Â ÃÂ 10â5Â nm/step) was used to investigate deformation behavior of CNTs under tensile loading. Interesting findings were obtained. For the armchair CNT, during loading shear deformation occurred to the lattices before rupture, causing bond-breaking and re-bonding to the original carbon rings, and leading to the formation of a helix to the armchair, which is equivalent to introducing a screw dislocation into the CNT with a Burgers vector equal to the spacing between the carbon rings. The helix spiraled and propagated along the CNT. For the zigzag CNT, observable necking was formed locally before rupture, but no helix was formed. The necking in the zigzag was found to be recoverable after the external strain was released.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Bin Li,