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- W3122295384 abstract "Abstract Carbon‐based tubular materials have sparked a great interest in future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of 5‐8‐5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities ( and ) and/or diameters and at different temperatures (from 300 up to 1200 K). Results showed that the tubes are thermally stable (at least up to 1200 K). All tubes presented stress/strain curves with a quasi‐linear behavior followed by an abrupt drop of stress values. Interestingly, armchair‐like PopNTs ( ) can stand a higher strain load before fracturing when contrasted to the zigzag‐like ones ( ). Moreover, it was obtained that Young's modulus ( Y Mod ) (750–900 GPa) and ultimate strength ( σ US ) (120–150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. Y Mod values obtained for PopNTs are not significantly temperature‐dependent. While the σ US values for the showed a quasi‐linear dependence with the temperature, the exhibited no clear trends." @default.
- W3122295384 created "2021-02-01" @default.
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- W3122295384 date "2021-03-09" @default.
- W3122295384 modified "2023-10-15" @default.
- W3122295384 title "On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study" @default.
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- W3122295384 doi "https://doi.org/10.1002/cphc.202000840" @default.
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