Fracture of single-wall carbon nanotubes under tension: molecular dynamics study

Alexander I. Melker; Dimitri A. Kornilov

doi:10.1117/12.619641

29 April 2005 Fracture of single-wall carbon nanotubes under tension: molecular dynamics study

Alexander I. Melker, Dimitri A. Kornilov

Proceedings Volume 5831, Eighth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2005) https://doi.org/10.1117/12.619641
Event: Eighth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2004, St. Petersburg, Russian Federation

Abstract

In this contribution, we report on a study of fracture of single wall chiral carbon nanotubes. We have developed a rather simple molecular dynamics model of charges at bonds which takes into account both the electronic and atomic degrees of freedom, and which can be implemented using a personal computer. Our approach has the possibility of studying the excited states formed by electronic transitions and to investigate the atomic and electronic subystems simultaneously. We observed structure changes of single wall carbon nanotubes with (10, 2) chirality under tension and calculated also stress-strain diagrams in the temperature range of 100 to 1100 K. At low and middle temperatures, the fracture of a specimen has a similar character and develops through breaking of interatomic bonds in the sections normal to a stretching force, whereas at high temperatures the fracture proceeds through splitting the specimen along the force direction.

Citation Download Citation

Alexander I. Melker and Dimitri A. Kornilov "Fracture of single-wall carbon nanotubes under tension: molecular dynamics study", Proc. SPIE 5831, Eighth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (29 April 2005); https://doi.org/10.1117/12.619641

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