Strain-rate and temperature dependent plastic yield in carbon nanotubes from ab initio calculations

The dependence of the Stone-Wales (SW) activation barriers on the radius, chirality and external applied strain of the Carbon nanotubes (CNT) was discussed. The kinetic pathways for SW transformation in a graphene was examined, where the lowest barrier for bond rotation occurs. It was observed that the dependence of SW activation barrier on the radius and strain of the CNT obtained by using density function theory (DFT). It was also found that, based on the accurate data the first quantitative predictions of CNT plastic yield points can be formulated.