Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation.

Autor: De Sousa JM; Instituto Federal de Educação, Ciência e Tecnologia do Piauí-IFPI, Primavera, São Raimundo Nonato, Piauí 64770-000, Brazil.; Applied Physics Department, Gleb Wataghin Institute of Physics-IFGW, University of Campinas-UNICAMP, Rua Sérgio Buarque de Holanda, 777 - Cidade Universitária, Campinas, São Paulo 13083-859, Brazil., Machado LD; Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte-UFRN, Natal 59072-970, RN, Brazil., Woellner CF; Physics Department, Federal University of Parana-UFPR, Curitiba 81531-980, PR, Brazil., Medina M; Center of Natural Human Science, Federal University of ABC-UFABC, Santo Andre 09210-580, SP, Brazil., Autreto PAS; Center of Natural Human Science, Federal University of ABC-UFABC, Santo Andre 09210-580, SP, Brazil., Galvão DS; Applied Physics Department, Gleb Wataghin Institute of Physics-IFGW, University of Campinas-UNICAMP, Rua Sérgio Buarque de Holanda, 777 - Cidade Universitária, Campinas, São Paulo 13083-859, Brazil.
Jazyk: angličtina
Zdroj: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2023 May 23; Vol. 35 (33). Date of Electronic Publication: 2023 May 23.
DOI: 10.1088/1361-648X/acd50b
Abstrakt: Boron nitride nanotube peapods (BNNT-peapod) are composed of linear chains of C 60 molecules encapsulated inside BNNTs, they were first synthesized in 2003. In this work, we investigated the mechanical response and fracture dynamics of BNNT-peapods under ultrasonic velocity impacts (from 1 km s -1 up to 6 km s -1 ) against a solid target. We carried out fully atomistic reactive molecular dynamics simulations using a reactive force field. We have considered the case of horizontal and vertical shootings. Depending on the velocity values, we observed tube bending, tube fracture, and C 60 ejection. Furthermore, the nanotube unzips for horizontal impacts at certain speeds, forming bi-layer nanoribbons 'incrusted' with C 60 molecules. The methodology used here is applicable to other nanostructures. We hope it motivates other theoretical investigations on the behavior of nanostructures at ultrasonic velocity impacts and aid in interpreting future experimental results. It should be stressed that similar experiments and simulations were carried out on carbon nanotubes trying to obtain nanodiamonds. The present study expands these investigations to include BNNT.
(© 2023 IOP Publishing Ltd.)
Databáze: MEDLINE
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