Investigation of the Influence of Thermostat Configurations on the Mechanical Properties of Carbon Nanotubes in Molecular Dynamics Simulations

Heo, Seong Jun; Sinnott, Susan B.

doi:10.1166/jnn.2007.335

Cited by 28 publications

(20 citation statements)

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“…Researchers observed that the Nosé-Hoover and velocity rescaling thermostat results in reasonable mechanical deformation modes regardless of the percentage of thermostat atoms Heo and Sinnott 2007). In Fig.…”

Section: Thermostatmentioning

confidence: 95%

Molecular Dynamics Simulation and Continuum Shell Model for Buckling Analysis of Carbon Nanotubes

Wang

Chowdhury

Koh

et al. 2013

Springer Series in Materials Science

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Carbon nanotubes (CNTs) have potential applications in various fields of science and engineering due to their extremely high elasticity, strength, and thermal and electrical conductivity. Owing to their hollow and slender nature, these tubes are susceptible to buckling under a compressive axial load. As CNTs can undergo large, reversible post-buckling deformation, one may utilize this postbuckling response of CNT to manufacture mechanical energy storage devices at the nano-scale, or use it as a nano-knife or nano-pump. It is therefore important to understand the buckling behavior of CNTs under a compressive axial load. Experimental investigations on CNT buckling are very expensive and difficult to perform. As such, researchers often rely on molecular dynamics (MD) simulations, or continuum mechanics modeling to study their mechanical behaviors. In order to develop a good continuum mechanics model for buckling analysis of CNTs, one needs to possess adequate experimental or MD simulation data for its calibration. For ''short'' CNTs with small aspect ratios (B10), researchers have reported different critical buckling loads/strains for the same CNTs based on MD simulations. Moreover, existing MD simulation data are not sufficiently comprehensive to allow rigorous benchmarking of continuum-based models. This chapter presents extensive sets of MD critical buckling loads/strains for armchair single-walled CNT (SWCNTs) and double-walled CNTs (DWCNTs), with various aspect ratios less than 10. These results serve to address the discrepancies found in the existing MD simulations, as well as to offer a comprehensive database for the critical buckling loads/strains for various armchair SWCNTs and DWCNTs. The Adaptive Intermolecular Reactive Bond Order (AIREBO) potential was adopted for MD simulations. Based on the MD results, the Young's modulus, Poisson's ratio and thickness for an equivalent continuum cylindrical shell model of CNTs are calibrated. The equivalent continuum shell model may be used to calculate the buckling loads of CNTs, in-lieu of MD simulations.

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Section: Thermostatmentioning

confidence: 95%

Molecular Dynamics Simulation and Continuum Shell Model for Buckling Analysis of Carbon Nanotubes

Wang

Chowdhury

Koh

et al. 2013

Springer Series in Materials Science

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“…The revised REBO realistically describes the properties of molecular and solidstate carbon materials, including bond energy, bond lengths, and lattice constant. 15 Hitherto the REBO potential has been widely used in the analysis of CNTs 18,[22][23][24][25][26][27][28][29][30][31] and has been proved to furnish reliable results when compared to the more accurate but computationally expensive tight-binding 32,33 or ab initio DFT methods. 34,35 In the MD simulations, the fifth-order Gear's predictorcorrector integration scheme is employed with a time step size of 1 fs.…”

Section: Computational Modelmentioning

confidence: 99%

“…The environmental temperature of the simulations ͑300 or 800 K͒ is controlled by a velocity-rescaling thermostat that has been shown to have negligible effects on the mechanical behaviors of CNTs. 18,26,27 The compression of CNTs under axial loading is accomplished by prescribing small displacement increment to the top five rings of atoms along the axial direction while constraining the bottom five rings of atoms. The other atoms are allowed to move freely during a relaxation period to reach a new equilibrium state.…”

Section: Computational Modelmentioning

confidence: 99%

Buckling of defective carbon nanotubes

Zhang

Xiang

Wang

2009

Journal of Applied Physics

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Presented herein is an investigation into the buckling behavior of single-walled carbon nanotubes ͑SWCNTs͒ with defects via molecular dynamics ͑MD͒ simulations. Various kinds of defects including point defects ͑monovacancy, bivacancies, and line͒ and topological defect such as StoneWales ͑SW͒ are considered. The MD simulations performed on the SWCNTs are based on the reactive empirical bond-order and Lennard-Jones potentials for the bonded and nonbonded interactions, respectively. Different temperatures were considered to explore the thermal effect on the buckling behaviors of defective SWCNTs. It is observed that initial defects in the SWCNTs reduce their buckling capacities. The degree of reduction depends on the type of defects, chirality, and temperature. Point defects cause a greater reduction in buckling loads than SW defect. The degradation of the buckling resistance of carbon nanotubes is greater for zigzag CNTs at lower temperatures. It is also observed that reconstruction of defective SWCNTs can be realized either in a higher thermal environment or with a larger compressive force.

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“…In addition, long-range van der Waals interactions are included in the form of a Lennard-Jones potential [37]. The system temperature is maintained at 300 K using a velocity-rescaling thermostat that has been shown to have negligible effects on the mechanical behavior of CNTs [39]. The particular nanotubes that are considered are (15,15) armchair and (26,0) zigzag SWCNTs.…”

Section: Methodsmentioning

confidence: 99%