Molecular dynamics simulation of the evaporation of the surface wall of multi-wall carbon nanotubes at high temperature

We have used molecular dynamics (MD) simulation to investigate the evaporation of the surface wall of multi-wall carbon nanotubes (MWCNTs) at high temperature, using the environment dependent interatomic potential (EDIP) to describe the C-C interaction in carbon nanotube The simulation results show that the Stone-Wales defect in the surface wall of a multi-wall earl mu nanotube vibrates violently,which causes C-C bond breaking and evaporation of atoms along the circumferential directions of the nanotube. The formation of Stone-Wales defect is attributed to the atomic thermal motion or tensile strain. Using the Lindemann index as a criterion, we found that the surface wall of MWCNT evaporates around 2290 K. Our simulation results agree very well with the observation of the surface wall evaporation of the MWCNT at 2000 degrees C.