814 二層カーボンナノチューブの塑性曲げ変形及びその回復過程(OS08.電子・原子・マルチシミュレーションに基づく材料特性評価(4))

Abstract

Plastic bending of (5,5)@(10,10) double-wall carbon nanotube (DWNT) is analyzed using nudged elastic band minimum energy path calculations. At lower applied bending curvature, only the outer tube deforms plastically. But at higher bending curvature, both the inner and outer tubes deform plastically. We find the plastic deformation of the outer tube is more difficult than that of isolated single-wall carbon nanotube (SWNT) of the same diameter, due to tube-tube interactions. In contrast, the plastic deformation of the inner tube is not strongly affected by the presence of the outer tube. We also analyze the shape memory effect (SME) discovered experimentally, which is a thermal recovery process from the plastically bent state to the straight defect-free state, that can be repeated multiple times. We analyze the physics behind SME of carbon nanotubes, which is quite different from that of traditional shape memory alloys.