Boron Nitride Nanotube Peapod under Ultrasonic Velocity Impacts: A Fully Atomistic Molecular Dynamics Investigation

TL;DR

This study uses atomistic molecular dynamics to explore how boron nitride nanotube peapods respond to ultrasonic impacts, revealing behaviors like bending, fracture, and nanoribbon formation.

Contribution

It provides detailed atomistic insights into the mechanical response and fracture mechanisms of BNNT peapods under ultrasonic impacts, including novel unzipping phenomena.

Findings

Tube bending, fracture, and C60 ejection observed at various impact velocities.

Tube unzipping leads to bilayer nanoribbons with C60 molecules.

Impact velocity influences the deformation and fracture modes.

Abstract

In this work, we investigated the mechanical response and fracture dynamics of boron nitride nanotubes (BNNTs)-peapods under ultrasonic velocity impacts (from 1 km/s to 6 km/s) against a solid target. BNNT-peapods are BNNTs containing an encapsulated linear arrangement of C60 molecules. We carried out fully atomistic reactive (ReaxFF) molecular dynamics simulations. We have considered the case of horizontal and vertical shootings. Depending on the velocity values we observed tube bending, tube fracture, and C60 ejection. One interesting result was tube unzipping with the formation of bilayer nanoribbons 'incrusted' with C60 molecules.