Molecular dynamics simulation on mechanical property of carbon nanotube torsional deformation  

作　　者：陈明君 梁迎春 李洪珠 李旦 

机构地区：[1]Precision Engineering Research Institute, Harbin Institute of Technology, Harbin 1,50001, China

出　　处：《Chinese Physics B》2006年第11期2676-2681,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （Grant No 50405011） and the Natural Science Foundation of Heilongjiang Province of China （Grant No E0218）.

摘　　要：In this paper torsional deformation of the carbon nanotubes is simulated by molecular dynamics method. The Brenner potential is used to set up the simulation system. Simulation results show that the carbon nanotubes can bear larger torsional deformation, for the armchair type （10,10） single wall carbon nanotubes, with a yielding phenomenon taking place when the torsional angle is up to 63°（1.1rad）. The influence of carbon nanotube helicity in torsional deformation is very small. The shear modulus of single wall carbon nanotubes should be several hundred GPa, not 1 GPa as others reports.In this paper torsional deformation of the carbon nanotubes is simulated by molecular dynamics method. The Brenner potential is used to set up the simulation system. Simulation results show that the carbon nanotubes can bear larger torsional deformation, for the armchair type （10,10） single wall carbon nanotubes, with a yielding phenomenon taking place when the torsional angle is up to 63°（1.1rad）. The influence of carbon nanotube helicity in torsional deformation is very small. The shear modulus of single wall carbon nanotubes should be several hundred GPa, not 1 GPa as others reports.

关 键 词：carbon nanotube molecular dynamics Brenner potential function torsional deformation 

分 类 号：TB383[一般工业技术—材料科学与工程]