10403 第二世代REBOポテンシャルによるカーボンナノチューブの力学的特性の分子動力学解析(材料(1))

Abstract

Carbon nanotubes have many attractive properties. Since experiments on the mechanical properties of carbon nanotubes are difficult because of their nanoscale sizes, numerical simulations are essential to their analysis. In this paper, we investigate the mechanical properties of carbon nanotubes by molecular dynamics simulation employing the second generation reactive empirical bond order (REBO) potential. We compute the Young's modulus of carbon nanotubes with various lengths. We show that the Young's modulus of carbon nanotubes depends on the length of tubes and the elongation speed.