Ab initio predictions of graphite-like phase with anomalous grain boundaries and flexoelectricity from collapsed carbon nanotubes
| Autor: | Chongze Hu, Hao Xu, Grigorii Drozdov, Traian Dumitrica, Andrei Dernov |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
010304 chemical physics Condensed matter physics Flexoelectricity Ab initio General Physics and Astronomy Carbon nanotube 010402 general chemistry 01 natural sciences 0104 chemical sciences law.invention Condensed Matter::Materials Science symbols.namesake law Phase (matter) 0103 physical sciences symbols Grain boundary Density functional theory Graphite Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | The Journal of Chemical Physics. 154:044701 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | Although large-radius carbon nanotubes (CNTs) are now available in macroscopic quantities, little is known about their condensed phase. Large-scale density functional theory calculations predict a low energy phase in which the same-diameter "dog-bone" collapsed CNTs form a graphite-like phase with complex, anomalous grain boundaries (GBs). The excess GB volume does not prevent the strong van der Waals coupling of the flattened CNT sides into AB stacking. The associated GB energetics is dominated by the van der Waals energy penalty and high curvature bending of the loop CNT edges, which exhibit reactivity and flexoelectricity. The large density and superior mechanical rigidity of the proposed microstructural organization as well as the GB flexoelectricity are desirable properties for developing ultra-strong composites based on large-radius CNTs. |
| Databáze: | OpenAIRE |
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