Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations

Zhang, Sulin; Mielke, Steven L.; Khare, Roopam; Troya, Diego; Ruoff, Rodney S.; Schatz, George C.; Belytschko, Ted

doi:10.1103/physrevb.71.115403

Cited by 261 publications

(201 citation statements)

References 66 publications

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“…that defects in SWCNTs and chain dissociation of PVA were not generated at the microscopic scale. It was reported that defects introduced by oxidative pitting during composite preparation markedly reduce fracture strength, and extensive pitting leads to lower modulus [22,23]. Moreover, the other potential source of large defects of nanotubes was found by the use of sonication that caused strength underperformance [11].…”

Section: Resultsmentioning

confidence: 99%

Fabrication of high strength PVA/SWCNT composite fibers by gel spinning

Uddin

Aoki

et al. 2010

Carbon

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High-strength composite fibers were prepared from polyvinyl alcohol (PVA) (Degree of polymerization: 1500) reinforced by single-walled carbon nanotubes (SWCNTs) containing few defects. The SWCNTs were dispersed in a 10 wt.% PVA/dimethylsulfoxide solution using a mechanical homogenizer that reduced the size of SWCNT aggregations to smaller bundles. The macroscopically homogeneous dispersion was extruded into cold methanol to form fibers by gel spinning followed by a hot-drawing. The tensile strength of the well-oriented composite fibers with 0.3 wt.% SWCNTs was 2.2 GPa which is extremely high value among PVA composite fibers ever reported using a commercial grade PVA. The strength of neat PVA fibers prepared by the same procedure was 1.7 GPa. Structural analysis showed that the PVA component in the composite fibers possessed almost the same structure as that of neat PVA fibers.Hence a small amount of SWCNTs straightforward enhanced by 0.5 GPa the tensile strength of PVA fibers. The results of mechanical properties and Raman spectra for the SWCNT composites suggest the relatively good interfacial adhesion of the nanotubes and PVA that improves the load transfer from the polymer matrix to the reinforcing phase.-3 -

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Section: Resultsmentioning

confidence: 99%

Fabrication of high strength PVA/SWCNT composite fibers by gel spinning

Uddin

Aoki

et al. 2010

Carbon

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“…The observed failure stress varies from 11 to 63 GPa, failure strain varies from 0.02 to 0.13, and Young's modulus ranges from 0.27 to 0.95 TPa. By contrast, theoretical computations [9][10][11] ͓e.g., density function theory ͑DFT͒, tight-binding molecular dynamics ͑TBMD͒, and MD based on modified Brenner's reactive empirical bond-order ͑REBO͒ potential͔ showed that the fracture stress varies from 70 to 135 GPa, and the failure strain varies from 0.18 to 0.4 for pristine CNTs. These theoretically obtained values are remarkably higher than the experimental results.…”

Section: Introductionmentioning

confidence: 99%

“…But the theoretical results are still much higher than the experimental data. Zhang et al 10 employed MM calculations together with coupling methods bridging MM and finite crystal elasticity to simulate the fracture of defective SWCNTs. The simulation results indicated that one-and two-atom vacancies reduce the fracture strength of CNTs by 20%-33%.…”

Section: Introductionmentioning

confidence: 99%

“…Based on a literature search, most papers focused on the effect of defects on the fracture of CNTs under axial tension. [9][10][11]14 For example, Mielke et al 9 performed computations using DFT, semiempirical methods, and molecular mechanics ͑MM͒ based on REBO potentials 15 to explore the role of vacancy defects and holes in the fracture of single-walled carbon nanotubes ͑SWCNTs͒ under axial tension. It was observed that one-and two-atom vacancy defects can lead to a reduction in failure stresses up to 26% and the failure strains by as much as a factor of 2.…”

Section: Introductionmentioning

confidence: 99%

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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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“…Such an increase in E is in contrast to a number of previous observations of a radiation-induced decrease in E for individual CNTs, attributed to defect production. [26][27][28][29] This apparent inconsistency could be reconciled by noting that, in addition to the properties of the material forming aerogel nanoligaments (i.e., CNT bundles decorated and cross-linked by graphitic nanoparticles in the the case of CNT-CAs), mechanical properties of aerogels are determined by the monolith density as well as by the geometry, size, and network connectivity of nanoligaments. [11][12][13][14][15]25 The irradiation-induced improvement in E revealed by Figs.…”

Section: Resultsmentioning

confidence: 99%

Heavy-ion-induced modification of structural and mechanical properties of carbon-nanotube aerogels

Charnvanichborikarn¹,

Worsley²,

Shin³

et al. 2013

Carbon

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We study the effect of 2 MeV Xe + ion bombardment at room temperature on the microstructure and mechanical properties of cross-linked carbon-nanotube-based nanoporous carbons. Irradiation causes a gradual densification and a decrease in the surface roughness of monoliths, an increase in Young's modulus and failure stress, a decrease in the failure strain, and smoothening of nanoligament surfaces. Our results demonstrate a potential of heavy-ion bombardment for a controlled modification of nanoporous carbons.

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Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations

Cited by 261 publications

References 66 publications

Fabrication of high strength PVA/SWCNT composite fibers by gel spinning

Fabrication of high strength PVA/SWCNT composite fibers by gel spinning

Buckling of defective carbon nanotubes

Heavy-ion-induced modification of structural and mechanical properties of carbon-nanotube aerogels

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