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HomeSolid State PhenomenaSolid State Phenomena Vol. 329A Review on Mechanical Properties of Deformation...

A Review on Mechanical Properties of Deformation Mechanism of Tubular Nanostructures: Molecular Dynamics Simulations

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Abstract:

A molecular dynamic (MD) simulation, which is used for estimating mechanical properties of both microscopic and mesoscopic materials during loading/unloading processes. Understanding the deformation mechanisms of material's internal structure, shape and volume is a key step to enhance its strength and rigidity. Novel nanostructures, nanoparticles and nanocomposites, more efficient, selective, and environmental friendly can be developed and suggested. At the moment, few experimental methods can characterize molecular mechanisms due to their time-consuming and cost-intensive. Therefore, MD simulation allows to gain understanding in structure-to-function relationships involved in the low-dimensional materials. Specifically, MD simulation can be performed on the time scale of nanoseconds, and in three dimensions, it is thus sufficient for the study of the mechanical behaviors and deformation mechanisms at a molecular level. This work reviews the progress in MD simulation of the mechanical properties and structure deformations for various tubular nanomaterials including silicon, carbon and III-V compound nanotubes (NTs), respectively. In particular, we have a detailed description and analysis of the impacts of environmental and structural factors on material strength for the present nanostructures. It is hopeful that this review can provide certain reference for the follow-up research.

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International Symposium on Advanced Material Research V

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Periodical:

Solid State Phenomena (Volume 329)

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79-86

DOI:

https://doi.org/10.4028/p-4mm443

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Online since:

March 2022

Authors:

Ping Chi Tsai*, Yeau Ren Jeng

Keywords:

Mechanical Properties, Molecular Dynamic Simulation, Nanotubes, Structure Deformations

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© 2022 Trans Tech Publications Ltd. All Rights Reserved

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* - Corresponding Author

[1] S. Blien, P. Steger, N. Hüttner, et al., Quantum capacitance mediated carbon nanotube optomechanics, Nat. Commun. 11 (2020) 1636.

DOI: 10.1038/s41467-020-15433-3

[2] Z. Huang, P.J. Dyson, Depletion Effect-mediated Association of Carbon Nanotube-Polymer Composites and Their Application as Inexpensive Electrode Support Materials, Nano Lett. 20 (2020) 5353-5358.

DOI: 10.1021/acs.nanolett.0c01718

[3] J.Y. Huang, S. Chen, Z.Q. Wang, et al., Superplastic carbon nanotubes, Nat., 439 (2006) 281.

[4] A. Taloni, M. Vodret, G. Costantini, et al., Size effects on the fracture of microscale and nanoscale materials, Nat. Rev. Mater. 3 (2018) 211-224.

DOI: 10.1038/s41578-018-0029-4

[5] Y.R. Jeng, P.C. Tsai, S.H. Chiang, Effects of grain size and orientation on mechanical and tribological characterizations of nanocrystalline nickel films, Wear 303 (2013) 262-268.

DOI: 10.1016/j.wear.2013.02.019

[6] P.C. Tsai, Y.R. Jeng, T.H. Fang, A molecular dynamics study of the nucleation, thermal stability and nanomechanics of carbon nanocones, Nanotechnology 18 (2007) 105702.

DOI: 10.1088/0957-4484/18/10/105702

[7] P.C. Tsai, Y.R. Jeng, Experimental and numerical investigation into the effect of carbon nanotube bucklingon the reinforcement of CNT/Cu composites, Compos. Sci. Tech. 79 (2013) 28-34.

DOI: 10.1016/j.compscitech.2013.02.003

[8] P.C. Tsai, Y.R. Jeng, Theoretical investigation of thermally induced coalescence mechanism of single-wall carbon nanohorns and their mechanical properties, Comput. Mater. Sci. 88 (2014) 76-80.

DOI: 10.1016/j.commatsci.2014.02.024

[9] Y.R. Jeng, Y.H. Huang, P.C. Tsai, et al., Tribological Properties of Carbon Nanocapsule Particles as Lubricant Additive, J. Tribol. 136 (2014), 041801.

DOI: 10.1115/1.4027994

[10] L. Chang, Y.R. Jeng, P.Y. Huang, Modeling and analysis of the meshing losses of involute spur gears in high-speed and high-load conditions, ASME J. Tribol. 135 (2013) 11504.

DOI: 10.1115/1.4024104

[11] Jeng, Y.R. Jeng, C.M. Tan, Study of nanoindentation using FEM atomic model, ASME J. Tribol. 126 (2004) 767-774.

DOI: 10.1115/1.1792679

[12] Y.R. Jeng, S.H. Chang, Comparison between the effects of single-pad and double-pad aerostatic bearings with pocketed orifices on bearing stiffness, Tribol. Int. 66 (2013) 12-18.

DOI: 10.1016/j.triboint.2013.04.003

[13] P.C. Tsai, Y.R. Jeng, Effects of nanotube size and roof-layer coating on viscoelastic properties of hybrid diamond-like carbon and carbon nanotube composites, Carbon 86 (2015) 163-173.

DOI: 10.1016/j.carbon.2015.01.012

[14] P.C. Tsai, Y.R. Jeng, Coalescence and epitaxial self-assembly of Cu nanoparticles on graphene surface: A molecular dynamics study, Comput. Mater. Sci. 156 (2019) 104-110.

DOI: 10.1016/j.commatsci.2018.09.039

[15] Y. R. Jeng, P.C. Tsai, T.H. Fang, Effects of temperature and vacancy defects on tensile deformation of single-walled carbon nanotubes, J. Phys. Chem. Solids 65 (2004) 1849-1856.

DOI: 10.1016/j.jpcs.2004.07.001

[16] Y. R. Jeng, P.C. Tsai, T.H. Fang, Molecular-dynamics studies of bending mechanical properties of empty and C60-filled carbon nanotubes under Nanoindentation, J. Chem. Phys. 122 (2005) 224713.

DOI: 10.1063/1.1924694

[17] Y. R. Jeng, P.C. Tsai, T.H. Fang, Experimental and numerical investigation into buckling instability of carbon nanotube probes under Nanoindentation, Appl. Phys. Lett. 90 (2007) 161913.

DOI: 10.1063/1.2722579

[18] Y.R. Jeng, P.C. Tsai, G.Z. Huang, et al., An Investigation into the Mechanical Behavior of Single-Walled Carbon Nanotubes under Uniaxial Tension Using Molecular Statics and Molecular Dynamics Simulations, Comput. Mater. Contin. 348 (2009) 1-17.

[19] P.C. Tsai, Y. R. Jeng, Y. X. Huang, et al., Buckling characterizations of an individual multi-walled carbon nanotube: Insights from quantitative in situ transmission electron microscope nanoindentation and molecular dynamics, Appl. Phys. Lett. 103 (2013) 53119.

DOI: 10.1063/1.4817668

[20] Y. R. Jeng, P.C. Tsai, T.H. Fang, Effects of temperature, strain rate, and vacancies on tensile and fatigue behaviors of silicon-based nanotubes, Phys. Rev. B 71, (2005) 085411.

DOI: 10.1103/physrevb.71.085411

[21] Y. R. Jeng, P.C. Tsai, T.H. Fang, Coalescence, melting, and mechanical characteristics of carbon nanotube junctions, Phys. Rev B 74 (2006) 45406.

DOI: 10.1103/physrevb.74.045406

[22] Y.R. Jeng, P.C. Tsai T.H. Fang, Molecular dynamics investigation of the mechanical properties of gallium nitride nanotubes under tension and fatigue, Nanotechnology 15 (2004) 1737-1744.

DOI: 10.1088/0957-4484/15/12/006

[23] Y. R. Jeng, P.C. Tsai, T.H. Fang, Tensile Deformation of Tubular Structures of Nitride-based Nanotubes: Brittle and Weak Behavior, Tamkang J. of Sc. Eng., 8, (2005) 191-195.

[24] J. Tersoff, Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B 39 (1989) 5566-5568.

DOI: 10.1103/physrevb.39.5566

[25] D.W. Brenner, O.A. Shenderova, J. Harrison, et al., A second-generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons, J. Phys. Condens. Matter 14 (2002) 783.

DOI: 10.1088/0953-8984/14/4/312

[26] S. Nosé, A unified formulation of the constant temperature molecular dynamics methods, Mol. Phys. 52 (1984) 2.

[27] W.G. Hoover, Canonical dynamics: Equilibrium phase-space distributions, Phys. Rev. A 31 (1985) 1695.

DOI: 10.1103/physreva.31.1695

[28] S. Iijima, T. Ichihashi, Single-shell carbon nanotubes of 1-nm diameter, Nat. 363 (1993) 603.

DOI: 10.1038/363603a0

[29] T. Ozaki, Y. Iwasa, T. Mitani, Stiffness of Single-Walled Carbon Nanotubes under Large Strain, Phys. Rev. Lett. 84 (2000) 1712-1715.

DOI: 10.1103/physrevlett.84.1712

[30] S.J. Tans, A. R. M. Verchueren, C. Dekker, Room-temperature transistor based on a single carbon nanotube, Nat. 393 (1998) 49-52.

DOI: 10.1038/29954

[31] J.P. Lu, Elastic Properties of Carbon Nanotubes and Nanoropes, Phys. Rev. Lett. 79 (1997) 1297-1300.

DOI: 10.1103/physrevlett.79.1297

[32] A. Nan, X. Bai, S.J. Son, et al., Cellular uptake and cytotoxicity of silica nanotubes, Nano Lett., 8 (2008)2150-2154.

DOI: 10.1021/nl0802741

[33] G. Joshua, H. Rongrui, Y. Zhang, et al., Single-crystal gallium nitride nanotubes, Nat. 422 (2003) 599-602.

[34] Z. Yao, H. W. C. Postma, L. Balents, et al., Carbon nanotube intramolecular junctions, Nat. 402 (1999) 273.

DOI: 10.1038/46241

[35] J.C. Charlier, T. W. Ebbesen, Ph. Lambin, Structural and electronic properties of pentagon-heptagon pair defects in carbon nanotubes, Phys. Rev. B 53 (1996) 11108-11113.

DOI: 10.1103/physrevb.53.11108

[36] M. Terrones, F. Banhart, N. Grobert, et al., Molecular Junctions by Joining Single-Walled Carbon Nanotubes, Phys. Rev. Lett. 89 (2002) 75505.

DOI: 10.1103/physrevlett.89.075505