Densely-packed bundles of collapsed carbon nanotubes

Atomistic and mesoscopic distinct element method modeling

Grigorii Drozdov, Hao Xu, Thomas Frauenheim, Traian Dumitrica

Research output: Contribution to journalArticle

Abstract

We demonstrate graphitic packings of collapsed single-, double-, and triple-walled carbon nanotubes (CNTs) into bundles, which are of interest for the development of high-performance lightweight materials. Analysis of the van der Waals interaction of collapsed nanotubes with large widths (>5 nm) and direct atomistic calculations based on density functional-based tight-binding extended with pair-wise Lennard-Jones interactions, reveal the energetic advantage of a stacking with dislocation mode over regular and dislocation-dipole stackings, as well as over the side-by-side orientation of collapsed tubes. This unusual mode - seen previously in the transmission electron microscopy of collapsed CNT bundles - involves a relative nm-scale stacking shift combined with an asymmetric bulging of the CNT edges to permit the formation of large van der Waals graphitic interfaces between collapsed CNTs. As part of this paper, we present the first mesoscale model for collapsed CNT bundles described with mesoscopic forces derived from the atomic scale. The model features accuracy and computational efficiency, which are attributes required for the further development of multiscale models of fiber materials based on collapsed CNTs.

Original languageEnglish (US)
Pages (from-to)198-205
Number of pages8
JournalCarbon
Volume152
DOIs
StatePublished - Nov 1 2019

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Carbon Nanotubes
Carbon nanotubes
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Densely-packed bundles of collapsed carbon nanotubes : Atomistic and mesoscopic distinct element method modeling. / Drozdov, Grigorii; Xu, Hao; Frauenheim, Thomas; Dumitrica, Traian.

In: Carbon, Vol. 152, 01.11.2019, p. 198-205.

Research output: Contribution to journalArticle

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