Carbon Nanotube Peapods Under High-Strain Rate Conditions: A Molecular Dynamics Investigation
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MRS Advances © 2020 Materials Research Society DOI: 10.1557/adv.2020.139
Carbon Nanotube Peapods Under High-Strain Rate Conditions: A Molecular Dynamics Investigation J. M. De Sousa1, C. F. Woellner2, L. D. Machado3, P. A. S. Autreto4 and D. S. Galvao5,6 1 Federal Institute of Education Science and Technology of Piaui - IFPI, São Raimundo Nonato 000, PI, Brazil
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2
Physics Department, Federal University of Parana – UFPR, Curitiba, 81531-980, PR, Brazil
3
Physiscs Department, Federal University of Rio Grande do Norte –UFRN, Natal, 59072-970, RN, Brazil
4
Center of Natural Human Science department, Federal University of ABC – UFABC, Santo Andre, 09210-580, SP, Brazil
5
Applied Physics Department, State University of Campinas – UNICAMP, Campinas, 13083-859, SP, Brazil
6
Center for Computing in Engineering and Sciences, State University of Campinas – UNICAMP, Campinas, 13083-859, SP, Brazil
ABSTRACT
New forms of carbon-based materials have received great attention, and the developed materials have found many applications in nanotechnology. Interesting novel carbon structures include the carbon peapods, which are comprised of fullerenes encapsulated within carbon nanotubes. Peapod-like nanostructures have been successfully synthesized, and have been used in optical modulation devices, transistors, solar cells, and in other devices. However, the mechanical properties of these structures are not completely elucidated. In this work, we investigated, using fully atomistic molecular dynamics simulations, the deformation of carbon peapods under highstrain rate conditions, which are achieved by shooting the peapods at ultrasonic velocities against a rigid substrate. Our results show that carbon peapods experience large deformation at impact,
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and undergo multiple fracture pathways, depending primarily on the relative orientation between the peapod and the substrate, and the impact velocity. Observed outcomes include fullerene ejection, carbon nanotube fracture, fullerene, and nanotube coalescence, as well as the formation of amorphous carbon structures.
INTRODUCTION: Nanostructured systems under high-strain rate conditions have been the subject of theoretical and experimental investigations in recent years. A recent joint theoryexperiment study showed that carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) under high-velocity impacts can be unzipped into nanoribbons [1]. However, some aspects of the mechanical behaviour of nanostructured systems under high-velocity impacts have not yet been fully investigated. This is especially true for hybrid systems, such as carbon peapods [2]. Carbon peapods consist of C60 fullerenes encapsulated inside SWCNTs (CNT-C60) - see Fig.1 (a). They have been successfully synthesized by various experimental techniques [2,3,4,5], and have interesting c
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