Mechanical and dynamical behavior of carbon nanotube with defects:A molecular dynamics simulation

In this paper, molecular dynamics simulation is carried out to investigate the mechanical properties and dynamic behaviors of carbon nanotubes with vacancies and related defects. We have shown the Yang's modulus and tensile strength of nanotubes with vacancy-related defects are dependent on the characteristics of vacancies. Meanwhile, the phonon density of state (DOS) are used to study the vibration properties of carbon nanotubes of various types. and further determine the dynamical behavior of carbon nanotubes under different tensile strains.

[1]  P. Avouris,et al.  Mechanical Properties of Carbon Nanotubes , 2001 .

[2]  S. Hayashi,et al.  Raman scattering from the surface phonon mode in GaP microcrystals , 1982 .

[3]  Elizabeth C. Dickey,et al.  PURIFICATION AND STRUCTURAL ANNEALING OF MULTIWALLED CARBON NANOTUBES AT GRAPHITIZATION TEMPERATURES , 2001 .

[4]  C. Hwang,et al.  Theoretical variations in the Young’s modulus of single-walled carbon nanotubes with tube radius and temperature: a molecular dynamics study , 2006 .

[5]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[6]  Donald W. Brenner,et al.  A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .

[7]  A. Faessler,et al.  Influence of the 5 D 0 nucleon-? channel on the 1 S 0 nucleon-nucleon phase shift in a quark model , 1995 .

[8]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[9]  K. Kaski,et al.  Mechanical properties of carbon nanotubes with vacancies and related defects , 2004 .

[10]  Yunfei Chen,et al.  Molecular dynamics simulation of the test of single-walled carbon nanotubes under tensile loading , 2007 .

[11]  Richard E. Smalley,et al.  Surface defect site density on single walled carbon nanotubes by titration , 2000 .

[12]  T. Ebbesen,et al.  Exceptionally high Young's modulus observed for individual carbon nanotubes , 1996, Nature.

[13]  K. Hirao,et al.  Electronic structures of gold nanowires , 2001 .

[14]  H. P. Lee,et al.  Atomistic Simulations of Uniaxial Tensile Behaviors of Single-walled Carbon Nanotubes , 2004 .

[15]  R. Ruoff,et al.  Tensile loading of ropes of single wall carbon nanotubes and their mechanical properties , 2000, Physical review letters.

[16]  B. Farnworth,et al.  Phonon density of states of superconducting lead , 1976 .

[17]  B. Farnworth,et al.  Far-infrared measurements of the phonon density of states of superconducting lead , 1974 .

[18]  J. Lu,et al.  Elastic Properties of Carbon Nanotubes and Nanoropes , 1997, cond-mat/9704219.