Fracture and defect evolution in carbon nanocoil – A molecular dynamics study

Tian, Li; Gao, Xu

doi:10.1016/j.commatsci.2015.03.026

Cited by 14 publications

(3 citation statements)

References 51 publications

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“…It is found that the elongation of the helical composite fibers can reach 100–300%, depending on the pitch of the helix and the tensile strain rate [ 7 ]. Meanwhile, molecular mechanics and molecular dynamics are used to investigate the elasticity, plasticity, vibration, and fracture of CCNTs [ 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 ]. The mechanical performance of CNT-reinforced composites is significantly influenced by the interfacial properties between the CNT and the matrix [ 1 ].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix

Huang

Zhou

2022

IJMS

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The interaction between coiled carbon nanotubes (CCNT) and the polymer matrix is important in the mechanical, thermal, and electrical properties of the CCNT reinforced nanocomposite. In this study, molecular dynamics (MD) simulations were performed to study the interfacial characteristics of polymer nanocomposites (PNCs). Furthermore, the influence of the geometries of the CCNTs on the load transfer mechanism is evaluated. Pullout simulations considering different geometries of CCNTs are carried out to examine the tensile force and the interfacial shear stress (ISS). The results reveal that the maximal tensile force is reduced by increasing CCNT inner diameters, increasing the helix angles, and decreasing nanotube diameters. The distance between CCNTs and the polymer matrix is varied, and the interfacial distance favors greater ISS. Decreasing the inner diameter of the CCNT, the helix angle, and the tube diameter increases the ISS. The enhancement mechanism of CCNT/polymer composites has also been illustrated. Due to a lack of experimental results, only numerical results are given. The present study helps to understand the interfacial adhesion behavior between the polymer matrix and CCNTs and is expected to contribute to the development of CCNT reinforced polymer composites.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix

Huang

Zhou

2022

IJMS

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“…Thus, to better understand their applications, it is essential to study the CCNT’s mechanical behavior. To discover the mechanical properties of CCNTs, a large amount of pioneering experimental and theoretical research was performed. ,,− ,− …”

Section: Introductionmentioning

confidence: 99%

Optimizing Structural and Mechanical Properties of Coiled Carbon Nanotubes with NSGA-II and Reactive Molecular Dynamics Simulation

et al. 2021

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Coiled carbon nanotubes (CCNTs) have increasingly become a vital factor in the new generation of nanodevices and energy-absorbing materials due to their outstanding properties. Here, the multiobjective optimization of CCNTs is applied to assess their mechanical properties. The best trade-off between conflicting mechanical properties (e.g., yield stress and yield strain) is demonstrated and the optimization of the geometry enables us to find the astonishing CCNTs with a stretchability of 400%. These structures have been recognized for the first time in the field. We derived several highly accurate analytical equations for the yield stress and yield strain by the implementation of multiobjective optimization and fitting a theoretical model to the results of molecular dynamics (MD) simulations. The optimized structures are highly resilient because of two distinct deformation mechanisms depending on the dimensions of CCNTs. For small CCNTs, extraordinary extensibility is mainly contributed by buckling and nanohinge-like deformation with maintaining the inner coil diameter. On the other hand, for large CCNTs, this is accomplished by the creation of a straight CNT-like structure in the inner-edge of the CCNT with a helical graphene ribbon twisted around it. Our work represents an important advance in the design of CCNT based mechanical nanodevices.

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“…In mechanics, a large body of both pioneering experimental and theoretical works have been conducted to reveal the mechanical characteristics of single-helical carbon coils (SHCNCs). 17,[19][20][21][22][23][24][25][26][27][28][29][30][31] It has been reported that tensile mechanical properties of SHCNCs are strongly relied on the geometrical parameters. [30][31][32][33] Experimental measurements via atomic force microscopy (AFM) and manipulator-equipped scan electron microscopy (SEM) techniques demonstrated that depending on the coil radius and coil pitch, Young's modulus of SHCNCs varies from 0.04 to 0.9 TPa, 17,19,21 and strain-induced buckling instability was identified in multi-walled SHCNCs subjected to compression.…”

Section: Introductionmentioning

confidence: 99%

Nature-inspired entwined coiled carbon mechanical metamaterials: molecular dynamics simulations

Shi

Zhang

et al. 2018

Nanoscale

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Entwining-induced robust natural biosystems show superior mechanical performances over their counterparts. However, the role played by topological entwinement in the mechanical properties of artificial nanohelixes remains unknown. Here, the tensile characteristics of nano-entwined carbon nanocoil (ECNC) metamaterials are explored by atomistic simulations. The simulation results show that ECNCs exhibit heterogeneous pre-stress distribution along the spiral surfaces. The predicted stretching stress-strain responses correlate with the topological nano-entwining and dimensionality. Topological analysis reveals that the collective stretching of the bond and bond angle on the inner hexagon edge of the coils characterizes both early and final elastic extensions, whereas the intermediate elasticity is exclusively attributed to the inner-edged hexagon-angular deformation. The ECNCs impart pronounced tensile stiffnesses to the native structures, surprisingly with a maximum of over 13-fold higher stiffness for one triple-helix, beyond the scalability of mechanical springs in parallel, originating from the nano-entwining mechanism and increase in bulkiness. However, the reinforcement in strengths is restricted by the elastic strain limits that are degraded in ECNCs owing to the steric hindrance effect. All metastructures show superelongation-at-break due to a successive break-vs.-arrest process. Upon plastic deformation, the localized reduction in the radii of ECNCs leads to the formation of carbyne-based networks.

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Fracture and defect evolution in carbon nanocoil – A molecular dynamics study

Cited by 14 publications

References 51 publications

Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix

Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix

Optimizing Structural and Mechanical Properties of Coiled Carbon Nanotubes with NSGA-II and Reactive Molecular Dynamics Simulation

Nature-inspired entwined coiled carbon mechanical metamaterials: molecular dynamics simulations

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