Molecular Dynamics Simulations on the Mechanical Behavior of Carbon Nanotube

탄소나노튜브의 역학적 거동에 관한 분자동역학 전산모사

Molecular dynamics simulations on the deformation behavior of single-walled carbon nanotube are performed. Formation energies of CNT's by interatomic potentials are computed and compared with ab initio results. Bending and axial compression are applied under lattice statics and NVT ensemble conditions. Specifically, we focus on the mechanism of kink formation in bending. The simulation results are comprehensively explained in the framework of atomistic energetics. The effects of temperature and chirality on the deformation of carbon nanotube are also studied.