Molecular dynamics simulation and continuum shell model for buckling analysis of carbon nanotubes

Wang, C. M., Roy Chowdhury, A. N., Koh, S. J. A. and Zhang, Y. Y. (2014) Molecular dynamics simulation and continuum shell model for buckling analysis of carbon nanotubes. Springer Series in Materials Science, 188 239-273. doi:10.1007/978-3-319-01201-8_8

Author Wang, C. M.
Roy Chowdhury, A. N.
Koh, S. J. A.
Zhang, Y. Y.
Title Molecular dynamics simulation and continuum shell model for buckling analysis of carbon nanotubes
Journal name Springer Series in Materials Science   Check publisher's open access policy
ISSN 0933-033X
ISBN 9783319012001
Publication date 2014-01-01
Year available 2014
Sub-type Article (original research)
DOI 10.1007/978-3-319-01201-8_8
Open Access Status Not Open Access
Volume 188
Start page 239
End page 273
Total pages 35
Editor K. I. Tserpes
N. Silvestre
Place of publication Cham, Switzerland
Publisher Springer
Language eng
Subject 2500 Materials Science
Abstract 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 (≤10), 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.
Keyword Buckling loads
Carbon nanotubes
Molecular dynamics simulations
Thick shell model
Q-Index Code C1
Institutional Status Non-UQ
Additional Notes Modeling of Carbon Nanotubes, Graphene and their Composites

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Mechanical & Mining Engineering Publications
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Citation counts: TR Web of Science Citation Count  Cited 3 times in Thomson Reuters Web of Science Article | Citations
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Created: Wed, 18 Jan 2017, 21:46:47 EST by Clare Nelson on behalf of Learning and Research Services (UQ Library)