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

摘要

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 subsystems 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.