On the atomistic energetics of carbon nanotube collapse from AIREBO potential

TL;DR

This study uses molecular dynamics with the AIREBO potential to investigate how hydrostatic pressure causes collapse in carbon nanotubes, highlighting the role of torsion terms and structural defects in the process.

Contribution

It reveals the critical influence of the torsion component in the AIREBO potential on nanotube collapse stability and explores deformation evolution with defects.

Findings

Torsion term stabilizes fully collapsed nanotube cross-sections.

Structural defects significantly affect deformation behavior.

Collapse behavior depends on nanotube wall structure and defects.

Abstract

Molecular dynamics simulations based on the adaptive intermolecular reactive empirical bond order (AIREBO) were performed to probe hydrostatic pressure induced collapse of single-walled and double-walled carbon nanotubes. It was unveiled that the torsion term, which is a specific potential component involved in the AIREBO scheme, plays a vital role in stabilizing fully collapsed cross-sections of the carbon nanotubes. Evolution of the cross-sectional deformation along the loading-unloading curve was also elucidated, showing strong dependence on the presence of a structural defect on the outer carbon wall.