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arXiv · 1806.04939

On the atomistic energetics of carbon nanotube collapse from AIREBO potential

Yoshitaka Umeno·Yu Yachi·Motohiro Sato·Hiroyuki Shima
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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.

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Yoshitaka Umeno, Yu Yachi, Motohiro Sato, Hiroyuki Shima. 2018-06-13. On the atomistic energetics of carbon nanotube collapse from AIREBO potential. https://doi.org/10.1016/j.physe.2018.08.006

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