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- W2247321557 abstract "Recently, carbyne chain, the one-dimensional sp-hybridized carbon allotrope in the form of either α-carbyne (polyyne), with alternating single and triple bonds, or β-carbyne (cumulene), with repeating double bonds, has attracted more and more attention. However, the mechanical and thermal properties of individual phases, phase-transition dynamics, and defect formation remain largely unknown. Our molecular dynamics simulations show that the critical temperature for phase transition from cumulene to polyyne is 499 K, and the phase transition is ultrafast and completed within 150 fs. To achieve perfect polyyne, however, refined temperature control is needed so as to avoid defective bonds. The bending stiffness and Young’s modulus of cumulene are significantly higher than those of polyyne, while both are comparable to those of the hardest natural materials. The large difference in the stress–strain behavior between cumulene and polyyne provides a novel route for storing mechanical energy. Furthermore, the the..." @default.
- W2247321557 created "2016-06-24" @default.
- W2247321557 creator A5010608816 @default.
- W2247321557 creator A5028517540 @default.
- W2247321557 creator A5037237386 @default.
- W2247321557 date "2015-10-12" @default.
- W2247321557 modified "2023-09-26" @default.
- W2247321557 title "Tunable Mechanical and Thermal Properties of One-Dimensional Carbyne Chain: Phase Transition and Microscopic Dynamics" @default.
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- W2247321557 doi "https://doi.org/10.1021/acs.jpcc.5b08026" @default.
- W2247321557 hasPublicationYear "2015" @default.
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