Simulation of Young's modulus of single-walled carbon nanotubes by molecular dynamics

Abstract

Based on molecular dynamics (MD) simulation, the Young's moduli of carbon nanotubes are studied. The inter-atomic short-range interaction and long-range interaction of carbon nanotubes are represented by a second generation reactive empirical bond order (REBO) potential and Lennard–Jones (LJ) potential, respectively. The obtained potential expression is used to calculate the total potential energies of carbon nanotubes. Three types of single-walled carbon nanotubes (SWCNTs), armchair, zigzag and chiral tubules, are calculated, respectively. The computational results show that the Young's moduli of SWCNTs are in the range of 929.8±11.5GPa. From the simulation, the Young's moduli of SWCNTs are weakly affected by the tube chirality and tube radius. The numeric results are in good agreement with the existing experimental results.