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

Autor(es)

Woellner, C. F. ^[1] ; Machado, L. D. ^[2] ; Autreto, P. A. S. ^[3] ; de Sousa, J. M. ^{[4, 1, 5]} ; Galvao, D. S. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Dept Fis Aplicada, BR-13083970 Campinas, SP - Brazil

^[2] Univ Fed Rio Grande do Norte, Dept Fis Teor & Expt, BR-59072970 Natal, RN - Brazil

^[3] Univ Fed ABC, BR-09210580 Santo Andre, SP - Brazil

^[4] Univ Fed Piaui, Dept Fis, BR-64049550 Teresina, PI - Brazil

^[5] Univ Fed Ceara, Dept Fis, POB 6030, BR-60455900 Fortaleza, CE - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 20, n. 7, p. 4911-4916, FEB 21 2018.
• Citações Web of Science: 5

Resumo

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. (AU)

• Processo FAPESP: 14/24547-1 - Investigação teórica de propriedades de crescimento e fratura de nanoestruturas baseadas em grafeno
• Beneficiário: Cristiano Francisco Woellner
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs