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.

This contribution provides simulated results of cross-sectional deformations observed in carbon nanotubes under high pressure. Molecular dynamics (MD) simulations were performed to explore radial buckling characteristics of multi-walled carbon nanotubes, and confirmed a variety of large-amplitude deformation modes. The energetically stable deformation mode turned out to be strongly dependent on the diameter of the innermost tube and the number of concentric walls. Critical buckling pressure obtained by MD simulations was compared with that estimated from a continuum elastic approximation, by which the validity of the continuum approximation was assessed.

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