Stacking- and chirality-dependent collapse of single-walled carbon nanotubes: A large-scale density-functional study

Impellizzeri, Anthony; Briddon, P.R.; Ewels, Christopher P.

doi:10.1103/physrevb.100.115410

Cited by 27 publications

(23 citation statements)

References 94 publications

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“…The results reported here are in agreement with the results of full atomic and continuum mechanics modelling [6,8,39,51,53,54,56,57,58], but they were obtained at a very low computational cost. For example, full atomic modelling with the same accuracy would require the use of the periodic boundary conditions in the z direction with at least one zigzag carbon chain within the translational cell.…”

Section: Discussionsupporting

confidence: 89%

“…It has been shown that the rigidity of CNT crystal does not decrease with increasing tube diameter [6]. Isolated CNT of diameter above a threshold value can have two stable configurations—circular and collapsed [56,57,58]. In a recent experimental and molecular dynamics study, the irreversible transformation of triple-wall carbon nanotube bundles have been analyzed at pressure up 72 GPa and temperature up to 2400 K [39].…”

Section: Introductionmentioning

confidence: 99%

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Chain Model for Carbon Nanotube Bundle under Plane Strain Conditions

Korznikova

Rysaeva

Savin³

et al. 2019

Materials

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Carbon nanotubes (CNTs) have record high tensile strength and Young’s modulus, which makes them ideal for making super strong yarns, ropes, fillers for composites, solid lubricants, etc. The mechanical properties of CNT bundles have been addressed in a number of experimental and theoretical studies. The development of efficient computational methods for solving this problem is an important step in the design of new CNT-based materials. In the present study, an atomistic chain model is proposed to analyze the mechanical response of CNT bundles under plane strain conditions. The model takes into account the tensile and bending rigidity of the CNT wall, as well as the van der Waals interactions between walls. Due to the discrete character of the model, it is able to describe large curvature of the CNT wall and the fracture of the walls at very high pressures, where both of these problems are difficult to address in frame of continuum mechanics models. As an example, equilibrium structures of CNT crystal under biaxial, strain controlled loading are obtained and their thermal stability is analyzed. The obtained results agree well with previously reported data. In addition, a new equilibrium structure with four SNTs in a translational cell is reported. The model offered here can be applied with great efficiency to the analysis of the mechanical properties of CNT bundles composed of single-walled or multi-walled CNTs under plane strain conditions due to considerable reduction in the number of degrees of freedom.

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Section: Discussionsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Chain Model for Carbon Nanotube Bundle under Plane Strain Conditions

Korznikova

Rysaeva

Savin³

et al. 2019

Materials

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“…This choice of CNT diameter guarantees that an isolated CNT has single equilibrium state. If CNT diameter is greater than ~3 nm, then it has another equilibrium state, the collapsed one [51][52][53], and such CNTs may not open after unloading. The elastic damper discussed in this work operates due to CNT collapse during loading and opening during unloading.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…With increasing CNT diameter, the rigidity of CNT crystal does not decrease [1]. If CNT diameter is above a threshold value, it can be found in two stable configurations, circular and collapsed ones [51][52][53]. According to the experimental and molecular dynamics investigation, triple-wall CNT bundles under pressure exhibit irreversible transformation in the range of pressure from 60 to 72 GPa, depending on the temperature [34].…”

Section: Introductionmentioning

confidence: 99%

Elastic Damper Based on the Carbon Nanotube Bundle

Rysaeva¹,

Korznikova²,

Мурзаев³

et al. 2020

FU Mech Eng

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Mechanical response of the carbon nanotube bundle to uniaxial and biaxial lateral compression followed by unloading is modeled under plane strain conditions. The chain model with a reduced number of degrees of freedom is employed with high efficiency. During loading, two critical values of strain are detected. Firstly, period doubling is observed as a result of the second order phase transition, and at higher compressive strain, the first order phase transition takes place when carbon nanotubes start to collapse. The loading-unloading stress-strain curves exhibit a hysteresis loop and, upon unloading, the structure returns to its initial form with no residual strain. This behavior of the nanotube bundle can be employed for the design of an elastic damper.

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“…Notably, CNTs of diameter greater than a threshold value can exist in circular and collapsed forms due to the competition between CNT wall bending and van der Waals interactions [60][61][62][63].…”

Section: Introductionmentioning

confidence: 99%

Mechanical Response of Carbon Nanotube Bundle to Lateral Compression

et al. 2020

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Structure evolution and mechanical response of the carbon nanotube (CNT) bundle under lateral biaxial compression is investigated in plane strain conditions using the chain model. In this model, tensile and bending rigidity of CTN walls, and the van der Waals interactions between them are taken into account. Initially the bundle in cross section is a triangular lattice of circular zigzag CNTs. Under increasing strain control compression, several structure transformations are observed. Firstly, the second-order phase transition leads to the crystalline structure with doubled translational cell. Then the first-order phase transition takes place with the appearance of collapsed CNTs. Further compression results in increase of the fraction of collapsed CNTs at nearly constant compressive stress and eventually all CNTs collapse. It is found that the potential energy of the CNT bundle during deformation changes mainly due to bending of CNT walls, while the contribution from the walls tension-compression and from the van der Waals energies is considerably smaller.

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Stacking- and chirality-dependent collapse of single-walled carbon nanotubes: A large-scale density-functional study

Cited by 27 publications

References 94 publications

Chain Model for Carbon Nanotube Bundle under Plane Strain Conditions

Chain Model for Carbon Nanotube Bundle under Plane Strain Conditions

Elastic Damper Based on the Carbon Nanotube Bundle

Mechanical Response of Carbon Nanotube Bundle to Lateral Compression

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