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

摘要

In this contribution, we report on a study of fracture of single wall achiral carbon nanotubes. We have used a molecular dynamics model of charges at bonds taking into account both the electronic and atomic degrees of freedom. Such approach allows one to study the excited states formed by electronic transitions. We observed structure changes of single wall carbon nanotubes under compression and calculated also stress-strain diagrams in the temperature range of 100 to 900 K. To explain the data obtained, we have developed a phenomenological theory of carbon nanotube compression.