2019
DOI: 10.1016/j.physe.2018.08.006
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On the atomistic energetics of carbon nanotube collapse from AIREBO potential

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 eluci… Show more

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Cited by 12 publications
(3 citation statements)
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“…, the solid-phase carbon atoms in graphite matrix crystalline, the amorphous carbon atoms newly deposited, and gas-phase carbon atoms. The reported simulation studies of deposited graphene mostly use the Airebo potential, 26,27 which relies on the mutual bonding strength of the carbon atoms and the coupling between C–C. Airebo potential consists of three parts, namely, the short-range bonding potential, the long-range interaction potential, and the dihedral angle torsion potential, which can be accurately applied for the growth of monolayers of graphene hybridized with sp 2 orbitals.…”
Section: Simulation Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…, the solid-phase carbon atoms in graphite matrix crystalline, the amorphous carbon atoms newly deposited, and gas-phase carbon atoms. The reported simulation studies of deposited graphene mostly use the Airebo potential, 26,27 which relies on the mutual bonding strength of the carbon atoms and the coupling between C–C. Airebo potential consists of three parts, namely, the short-range bonding potential, the long-range interaction potential, and the dihedral angle torsion potential, which can be accurately applied for the growth of monolayers of graphene hybridized with sp 2 orbitals.…”
Section: Simulation Methodsmentioning
confidence: 99%
“…The potential function describes the interaction energy between particles with respect to their positions, and this paper deals with three congurations of carbon atoms, i.e., the solid-phase carbon atoms in graphite matrix crystalline, the amorphous carbon atoms newly deposited, and gas-phase carbon atoms. The reported simulation studies of deposited graphene mostly use the Airebo potential, 26,27 which relies on the mutual bonding strength of the carbon atoms and the coupling between C-C. Airebo potential consists of three parts, namely, the short-range bonding potential, the long-range interaction potential, and the dihedral angle torsion potential, which can be accurately applied for the growth of monolayers of graphene hybridized with sp 2 orbitals. Tersoff 28,29 as a kind of many-body potential can also be accurately applied to the growth of graphene for the time being, which can accurately describe the covalent properties of C-C bonds, and can truly respond to behaviors of bond angles, bond lengths, bond energies, lattice constants, etc.…”
Section: Potential Function Selectionmentioning
confidence: 99%
“…До настоящего времени коллапс нанотрубок моделировался только с использованием либо полноатомных моделей [7,11,12], либо континуальных моделей [10,13,14]. Такие модели не позволяют рассмотреть многослойные нанотрубки.…”
Section: Introductionunclassified