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Issue 7, 2018
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Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions

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Abstract

The behavior of nanostructures under high strain-rate conditions has been the object of theoretical and experimental investigations in recent years. For instance, it has been shown that carbon and boron nitride nanotubes can be unzipped into nanoribbons at high-velocity impacts. However, the response of many nanostructures to high strain-rate conditions is still unknown. In this work, we have investigated the mechanical behavior of carbon (CNS) and boron nitride nanoscrolls (BNS) colliding against solid targets at high velocities, using fully atomistic reactive (ReaxFF) molecular dynamics (MD) simulations. CNS (BNS) are graphene (boron nitride) membranes rolled up into papyrus-like structures. Their open-ended topology leads to unique properties not found in their close-ended analogs, such as nanotubes. Our results show that collision products are mainly determined by impact velocities and by two orientation angles, which define the position of the scroll (i) axis and (ii) open edge relative to the target. Our MD results showed that for appropriate velocities and orientations, large-scale deformations and nanoscroll fractures could occur. We also observed unscrolling (scrolls going back to quasi-planar membranes), scroll unzipping into nanoribbons, and significant reconstruction due to breaking and/or formation of new chemical bonds. For particular edge orientations and velocities, conversion from open to close-ended topology is also possible, due to the fusion of nanoscroll walls.

Graphical abstract: Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions

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Publication details

The article was received on 01 Nov 2017, accepted on 16 Jan 2018 and first published on 16 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07402F
Citation: Phys. Chem. Chem. Phys., 2018,20, 4911-4916

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    Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions

    C. F. Woellner, L. D. Machado, P. A. S. Autreto, J. M. de Sousa and D. S. Galvao, Phys. Chem. Chem. Phys., 2018, 20, 4911
    DOI: 10.1039/C7CP07402F

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