Interactions of Carbon-Nanotubule Proximal Probe Tips with Diamond and Graphene

Garg, Ajay Kumar; Han, Jie; Sinnott, Susan B.

doi:10.1103/physrevlett.81.2260

Cited by 133 publications

(83 citation statements)

References 19 publications

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“…This finite elasticity theory for curved crystalline monolayers can in principle be combined with any atomistic model. We assume in the following potentials that fall within the bond-order formalism, 27 and consider the bond-order potentials for hydrocarbons developed by Brenner 28 which have been widely applied to study the mechanics of carbon nanotubes 6,19,52 including the nucleation of defects. 53,54 In these potentials, the energy is expressed in terms of bond lengths and angles as a sum over the bonds:…”

Section: Constitutive Law For Graphenementioning

confidence: 99%

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

2004

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A finite deformation continuum theory is derived from interatomic potentials for the analysis of the mechanics of carbon nanotubes. This nonlinear elastic theory is based on an extension of the Cauchy-Born rule called the exponential Cauchy-Born rule. The continuum object replacing the graphene sheet is a surface without thickness. The method systematically addresses both the characterization of the small strain elasticity of nanotubes and the simulation at large strains. Elastic moduli are explicitly expressed in terms of the functional form of the interatomic potential. The expression for the flexural stiffness of graphene sheets, which cannot be obtained from standard crystal elasticity, is derived. We also show that simulations with the continuum model combined with the finite element method agree very well with zero temperature atomistic calculations involving severe deformations.Peer ReviewedPostprint (published version

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Section: Constitutive Law For Graphenementioning

confidence: 99%

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

2004

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“…This method was originally developed by Brenner to study the chemical vapour deposition growth of diamond thin films [32]. It has also been successfully used to study reactions at surfaces [33,34] and the structure and mechanical properties of CNTs [8,12,15,21,35,36].…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular dynamics simulations of the filling and decorating of carbon nanotubules

Mao¹,

Garg²,

1999

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Abstract. Carbon nanotubes (CNTs) have been proposed as excellent materials for the construction of new, precisely tailored ultrafiltration membranes and as promising fibres for the construction of new, stronger composite materials. In this paper classical molecular dynamics simulations are used to investigate the potential use of CNTs in these applications. Functional groups have been covalently attached to the walls of CNTs to provide more extensive interactions between these new fibres and a polymer matrix. We examine the effects of these attachments on the mechanical properties of the tubules. The diffusive molecular flow of methane, ethane and ethylene through single tubules at room temperature are also studied. The simulations predict normal-mode molecular diffusion for methane. However, diffusion that is intermediate between normal-mode and single-file diffusion is predicted for ethane and ethylene. These diffusion results are found to be similar to results predicted for molecular diffusion in zeolites.

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“…They used a semiempirical tight-binding method and the second-generation REBO potentials in the central and the outer regions, respectively. Using the Brenner potential in MD simulations Garg et al 22 studied axial compression of (10,10) SWCNTs of different aspect ratios (length/diameter) against the C(111):H surface and an SLGS. A sudden drop from the maxima in the force-deflection curve was recognized as the critical buckling load, P cr.…”

Section: Introductionmentioning

confidence: 99%

Buckling of single-walled carbon nanotubes using two criteria

Gupta

Agrawal

Batra

2016

Journal of Applied Physics

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We use molecular mechanics simulations with the MM3 potential to study instabilities in clampedclamped single-walled carbon nanotubes (SWCNTs) deformed in torsion and axial compression. The following are the two criteria employed to find the critical buckling strain: (i) a sudden drop in the potential energy and (ii) an eigenvalue of the mass weighted Hessian of the deformed configuration becoming zero. The instability under axial compression is investigated for zigzag and armchair SWCNTs, and that under torsional deformations is also studied for chiral tubes. In general, values of critical strains from the 2nd criterion are found to be substantially less than those from the 1st criterion. For chiral SWCNTs, the critical strains from the 2nd criterion and the potential energies at the onset of instability markedly depend upon the twisting direction. Values of buckling strains predicted from the column and the shell buckling theories are found to agree well with those obtained using the 2nd criterion. Published by AIP Publishing.

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Interactions of Carbon-Nanotubule Proximal Probe Tips with Diamond and Graphene

Cited by 133 publications

References 19 publications

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule

Molecular dynamics simulations of the filling and decorating of carbon nanotubules

Buckling of single-walled carbon nanotubes using two criteria

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