Evolution of the single-wall carbon nanotubes bundle structure under compressive deformation

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Abstract

The change in the structure and properties of a carbon nanotube (CNT) bundle under the action of uniaxial compression deformation in the framework of a quasi-three-dimensional computer experiment is investigated. The equilibrium configurations of the CNT bundle cross section are considered and their energetic properties are analyzed. It is found that up to a compression strain of 12% the bundle deformation develops almost homogeneously, while at higher strains a number of structural rearrangements begin in the bundle and regions with different degrees of ellipticity of CNT cross sections are formed. When the compression strain reaches 24%, even more significant structural changes are observed, including the formation of collapsed CNTs. The presented results reveal the mechanisms of absorption of external impact energy by the CNT bundle, which is important for the development of materials damping shock and vibration loads.

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About the authors

O. V. Andrukhova

National University of Science and Technology MISIS

Email: alinamorkina@yandex.ru
Russian Federation, Moscow

A. A. Ovcharov

LLC “GPB-IT1”

Email: alinamorkina@yandex.ru
Russian Federation, Moscow

T. V. Andrukhova

Altai State University

Email: alinamorkina@yandex.ru
Russian Federation, Barnaul

A. Y. Morkina

Institute for Metals Superplasticity Problems of the RAS; Ufa University of Science and Technology

Author for correspondence.
Email: alinamorkina@yandex.ru
Russian Federation, Ufa; Ufa

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Supplementary files

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2. Fig. 1. The structure of the calculation block of size I×J×A2, where I, J ∈ Z is the number of CNTs in a cell in the x and y directions, A is the distance between the centers of adjacent CNTs, D is the diameter of the CNT, d is the distance between the walls of adjacent CNTs, a is the distance between C atoms in the CNT cross-section.

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3. Fig. 2. Equilibrium structures of a CNT bundle at a deformation of (a) 1% and (b) 10%. The color scale reflecting the ellipticity of the CNT is shown on the right.

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4. Fig. 3. (a) Dependence of the ellipticity e of the CNT on the compressive strain εyy; the maximum and minimum values ​​are shown by the red and blue curves, respectively; (b) the relative spread of the ellipticity of the CNT depending on the strain. The red and blue dots show the results of calculations in which metastable configurations of the bundle were obtained.

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5. Fig. 4. (a) Characteristic patterns of misorientation of CNT diameters at small deformations of 1, 4, 7, and 10%; red and blue segments show the maximum and minimum CNT diameters, respectively. Histograms of the distribution of tube misorientation angles for (b) stratified packings, (c) packings with island misorientation.

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6. Fig. 5. Evolution of the CNT bundle structure in the compressive strain range from 10 to 14.8%: (a) 10.0%, (b) 14.0%, (c) 14.75%, and (d) 14.8%. The displacements are shown by segments, the length and direction of which illustrate how the position of the atom and the centers of mass of the CNTs in the bundle has changed. At a deformation of about 10%, two CNT blocks with different directions of displacement of their centers of mass are highlighted in red and blue in the figure. (e) shows the change in the geometry of the CNT bundle.

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7. Fig. 6. Ellipticity and potential energy distribution patterns in a CNT bundle obtained at deformations of (a) 14%, (b) 15%, (c) 20%, (d) 22%, (e) 24–24.8%, (f) 25%, (g) 30%, (h) 35%, (i) 40%. The scales illustrating the relative potential energy of each CNT are shown on the right. Blue color corresponds to the maximum energy, red color – to the minimum.

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8. Fig. 7. Dependence of the specific potential energy Ea=E/n of the CNT bundle on the relative deformation of the bundle. The blue curve shows the dependence of the total specific energy of the bundle, the purple curve shows the contribution of pairwise van der Waals interactions of atoms, the black and green curves illustrate the contribution to the energy of valence bonds and valence angles, respectively. The vertical dotted lines show the deformations at which qualitative changes (bifurcation points) appear in the bundle structure.

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