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

Autor(es)

De Sousa, J. M. ; Machado, L. D. ; Woellner, C. F. ; Medina, M. ; Autreto, P. A. S. ; Galvao, D. S.

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF PHYSICS-CONDENSED MATTER; v. 35, n. 33, p. 9-pg., 2023-08-23.

Resumo

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. (AU)

• 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