On the atomistic energetics of carbon nanotube collapse from AIREBO potential
arXiv:1806.04939 · doi:10.1016/j.physe.2018.08.006
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.
arXiv comment7 pages, 8 figures
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