Molecular dynamics simulation of carbon nanotube growth under a tensile strain

Abstract

We performed molecular dynamics simulations of carbon nanotube (CNT) to elucidate the growth process in the floating catalyst chemical vapor deposition method (FCCVD). FCCVD has two features: a nanometer-sized cementite (Fe3C) particle whose melting point is depressed because of the larger surface-to-volume ratio and tensile strain between the growing CNT and the catalyst. The simulations, including these effects, demonstrated that the number of 6-membered rings of the (6,4) chiral CNT constantly increased at a speed of 1mm/s at 1273K, whereas those of the armchair and zigzag CNTs were stopped in the simulations and only reached half of the numbers for chiral CNT. Both the temperature and CNT chirality significantly affected CNT growth under tensile strain.