Improved Mechanical Performance of CNTs and CNT Fibres in Nanocomposites Through Inter-Wall and Inter-Tube Coupling

McCarthy, Michael A.; Byrne, E.M.; O’Brien, Nathan P.; Murmu, T.

doi:10.1007/978-3-319-01201-8_1

Cited by 6 publications

(8 citation statements)

References 86 publications

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“…Besides the well-known crystalline forms, such as diamond and graphite, carbon also appears in numerous allotropes, namely, graphene, fullerenes, and nanotubes [1]. These allotropes have distinct mechanical [2,3], electronic [4,5], optical [6], and chemical [7] properties. 2D graphene is a monolayer of carbon atoms organized in a honeycomb lattice and is one of the strongest materials ever tested [8].…”

Section: Introductionmentioning

confidence: 99%

Finite Element Modelling and Mechanical Characterization of Graphyne

Couto

Silvestre

2016

Journal of Nanomaterials

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Graphyne is an allotrope of carbon with excellent mechanical, electrical, and optical properties. The scientific community has been increasingly interested in its characterization and computational simulation, using molecular dynamics (MD) simulations and density functional theory (DFT). The present work presents, for the first time (to the authors’ knowledge), a finite element (FE) model to evaluate the elastic properties of graphyne. After presenting a brief literature review on the latest developments of graphyne and its mechanical characterization through computational methods, the FE model of graphyne sheet is presented in detail and the calculation of its elastic properties described. The linear elastic properties (Young’s modulus, Poisson’s ratio, bulk modulus, and shear modulus) obtained from the proposed FE models are in general agreement with those previously obtained by other authors using more complex computational models (MD and DFT). The influence of van der Waals (vdW) interatomic forces on the linear elastic properties of planar graphyne is negligible and can be disregarded if small strain hypothesis is adopted. The FE models also show that graphyne exhibits marginal orthotropic behavior, that is, “quasi-isotropic” behavior, a fact that agrees with the conclusions reported by other researchers.

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Section: Introductionmentioning

confidence: 99%

Finite Element Modelling and Mechanical Characterization of Graphyne

Couto

Silvestre

2016

Journal of Nanomaterials

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“…In refs and , the nonzero stress in the sliding regime was attributed to the transient reformation and breaking of CLs in a case when the most of CLs in the initial nondeformed bundles are formed by individual interstitial atoms. Our MD simulations support this conclusion, since we also observe the formation and breaking of new CLs in the inelastic and sliding regimes.…”

Section: Resultsmentioning

confidence: 99%

“…Multiple experimental studies showed that the interfacial load transfer in CNT materials can be substantially enhanced by introducing covalent cross-links (CLs). − The CLs between atoms belonging to different CNTs can be induced by irradiation of nanotubes with electron − or ion − beams, and chemical functionalization of nanotubes. , In particular, the modulus and strength of CNT bundles and SWCNT sheets demonstrate a few-fold increase after cross-linking by electron beam irradiation, , while both chemical functionalization and electron beam irradiation improve the strength of CNT sheets in ∼50% . To the best of authors’ knowledge, the effect of CNT chirality on the mechanical performance of cross-linked CNT materials was not studied yet.…”

Section: Introductionmentioning

confidence: 99%

“…The load transfer improvement through covalent CLs was theoretically studied for various CNT systems, including individual double and multiwalled CNTs, two nanotubes, and small bundles of nanotubes, in molecular dynamics (MD) simulations based on empirical interatomic force fields, ,− ,, density functional theory, and in combined MD-tight binding quantum mechanical simulations . However, the mechanical behavior of such small CNT systems cannot completely explain the load transfer in random CNT materials, where the CNTs form continuous networks of bundles, , and the connectivity of the CNT network determines the mechanical performance .…”

Section: Introductionmentioning

confidence: 99%

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Chirality-Dependent Mechanical Properties of Bundles and Thin Films Composed of Covalently Cross-Linked Carbon Nanotubes

2022

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The effect of nanotube chirality on the mechanical properties of materials composed of single-walled carbon nanotubes (CNTs) is poorly understood since the interfacial load transfer in such materials is strongly dependent on the intertube interaction and structure of the nanotube network. Here, a combined atomistic-mesoscopic study is performed to reveal the effect of CNT diameter on the deformation mechanisms and mechanical properties of CNT bundles and low-density CNT films with covalent cross-links (CLs). First, the pullout of the central nanotube from bundles composed of seven (5,5), (10,10), (20,20), (17,0), and (26,0) CNTs is studied in molecular dynamics simulations based on the ReaxFF force field. The simulations show that the shear modulus and strength increase with decreasing CNT diameter. The results of atomistic simulations are used to parametrize a mesoscopic model of CLs and to perform mesoscopic simulations of in-plane tension and compression of thin films composed of thousands of cross-linked CNTs. The mechanical properties of CNT films are found to be strongly dependent on CNT diameter. The film modulus increases as the CNT diameter increases, while the tensile strength decreases. The in-plane compression is characterized by collective bending of whole films and order-of-magnitude smaller compressive strengths. The films composed of (5,5) CNTs exhibit the ability for large-strain compression without irreversible changes in the material structure. The stretching rigidity of individual nanotubes and volumetric CL density are identified as the key factors that dominate the effect of CNT chirality on the mechanical properties of CNT films. The film modulus is affected by both CL density and stretching rigidity of CNTs, while the tensile strength is dominated by CL density. The obtained results suggest that the on-demand optimization of the mechanical properties of CNT films can be performed by tuning the nanotube chirality distribution.

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“…ReboScr2 has been used to investigate the structural properties of CNT bundles with linkers induced via irradiation [49]. In particular, using the ReboScr2 potential, the authors analyzed bond types, defects, and the optimal distribution of linkers.…”

Section: Introductionmentioning

confidence: 99%

Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations

Pedrielli

Dapor

Gkagkas

et al. 2023

IJMS

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The manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers connecting the units, which can be obtained, for example, using carbon ion-beam irradiation. In this work, we investigate, via molecular dynamics simulations, the mechanical properties of twisted nanotube bundles in which the linkers are composed of interstitial single carbon atoms. We find a significant interplay between the twist and the percentage of linkers. Finally, we evaluate the suitability of two different force fields for the description of these systems: the dihedral-angle-corrected registry-dependent potential, which we couple for non-bonded interaction with either the AIREBO potential or the screened potential ReboScr2. We show that both of these potentials show some shortcomings in the investigation of the mechanical properties of bundles with carbon linkers.

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Improved Mechanical Performance of CNTs and CNT Fibres in Nanocomposites Through Inter-Wall and Inter-Tube Coupling

Cited by 6 publications

References 86 publications

Finite Element Modelling and Mechanical Characterization of Graphyne

Finite Element Modelling and Mechanical Characterization of Graphyne

Chirality-Dependent Mechanical Properties of Bundles and Thin Films Composed of Covalently Cross-Linked Carbon Nanotubes

Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations

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