Important issues in a molecular dynamics simulation for characterising the mechanical properties of carbon nanotubes

This paper discusses several important issues in a molecular dynamics simulation for analysing carbon nanotubes and their mechanical properties. In particular, the paper addresses the problems in selecting appropriate inter-atomic potentials, number of thermostat atoms, thermostat techniques, time and displacement steps and number of relaxation steps to reach the dynamic equilibrium. Based on these, the structural changes of armchair and zigzag nanotubes and their mechanical properties are investigated. The Young's modulus and Poisson's ratio of the armchair tube are 3.96 and 0.15 TPa, respectively, and those of the zigzag tube are 4.88 and 0.19 TPa, respectively. The best simulation technique identified in this study predicts that the ultimate tensile strain of a carbon nanotube is around 40% before atomic bond breakage.

[1]  T. Ichihashi,et al.  Preparation of high-grade carbon nanotubes by hydrogen arc discharge , 1997 .

[2]  Hiroaki Tanaka,et al.  Some Essentials of Simulating Nano-Surfacing Processes Using the Molecular Dynamics Method , 2001 .

[3]  B. Holian.  Simulations of vibrational relaxation in dense molecular fluids , 1985 .

[4]  S. Shi,et al.  Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage , 2002 .

[5]  Hui-Ming Cheng,et al.  Bulk morphology and diameter distribution of single-walled carbon nanotubes synthesized by catalytic decomposition of hydrocarbons , 1998 .

[6]  S. Sinnott,et al.  Compression of carbon nanotubes filled with C60, CH4, or Ne: predictions from molecular dynamics simulations. , 2002, Physical review letters.

[7]  Susan B. Sinnott,et al.  MOLECULAR DYNAMICS OF CARBON NANOTUBULE PROXIMAL PROBE TIP-SURFACE CONTACTS , 1999 .

[8]  P. Nordlander,et al.  Unraveling Nanotubes: Field Emission from an Atomic Wire , 1995, Science.

[9]  S. Iijima.  Helical microtubules of graphitic carbon , 1991, Nature.

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

[11]  Boris I. Yakobson,et al.  High strain rate fracture and C-chain unraveling in carbon nanotubes , 1997 .

[12]  P. Avouris,et al.  Nanotubes for electronics. , 2000, Scientific American.

[13]  R. Smalley.  Crystalline Ropes of Metallic Carbon Nanotubes , 1999 .

[14]  Hiroaki Tanaka,et al.  On the Mechanics and Physics in the Nano-Indentation of Silicon Monocrystals. , 1999 .

[15]  J. Tersoff,et al.  Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.

[16]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[17]  P. Ajayan,et al.  Large-scale synthesis of carbon nanotubes , 1992, Nature.

[18]  M. S. de Vries,et al.  Cobalt-catalysed growth of carbon nanotubes with single-atomic-layer walls , 1993, Nature.

[19]  Feng Li,et al.  High-purity single-wall carbon nanotubes synthesized from coal by arc discharge , 2003 .

[20]  Liangchi Zhang,et al.  Effective wall thickness of a single-walled carbon nanotube , 2003 .

[21]  J. Tersoff,et al.  New empirical model for the structural properties of silicon. , 1986, Physical review letters.

[22]  M. Dresselhaus,et al.  Large-scale and low-cost synthesis of single-walled carbon nanotubes by the catalytic pyrolysis of hydrocarbons , 1998 .

[23]  T. Ichihashi,et al.  Single-shell carbon nanotubes of 1-nm diameter , 1993, Nature.