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dc.contributor.authorFu, Yuequn
dc.contributor.authorXu, Ke
dc.contributor.authorWu, Jianyang
dc.contributor.authorZhang, Zhiliang
dc.contributor.authorHe, Jianying
dc.date.accessioned2020-05-22T07:15:40Z
dc.date.available2020-05-22T07:15:40Z
dc.date.created2020-05-10T22:46:17Z
dc.date.issued2020
dc.identifier.issn2040-3364
dc.identifier.urihttps://hdl.handle.net/11250/2655254
dc.description.abstractVery recently synthesized carbon nitride nanothreads (CNNTs) by compressing crystalline pyridine show outperformance in chemical and physical properties over diamond nanothreads. Here, using first-principle based ReaxFF molecular dynamics (MD) simulations, a comprehensive investigation on mechanical characteristics of seven experimentally synthesized CNNTs is performed. All the CNNTs exhibit unique tensile properties that change with molecular morphology, atomic arrangement and the distribution of nitrogen in the skeleton. CNNTs with more effective loading covalent bonds at cross-sections are more mechanically robust. Surprisingly, tiny CNNT with periodic unit structures of 5462-cage shows extreme ductility because of formation of linear polymer via 4-step dissociation-and-reformation of bonds at extremely low temperature of 1 to 15 K, however, it yields by brittle failure at one cross-section with low ductility at higher temperature, similar to other CNNTs at different temperatures, which offers a feasible way to design a kind of lightweight material that can be used in ultra-low temperature conditions, for example, harsh deep space environment. Results also show that temperature significantly affects the fracture stress and rupture strain but not the effective stiffness. Analysis of atomic bond orders and bond lengthening reveals that the unique nonlinear elasticity of CNNTs is attributed to the occurrence of local bond transformations. This study provides physical insights into the tensile characteristics of CNNTs for design and application of the CNNT-based nanostructures as multifunctional materials.en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.titleEffects of Morphology and Temperature on the Tensile Characteristics of Carbon Nitride Nanothreadsen_US
dc.typeJournal articleen_US
dc.typePeer revieweden_US
dc.description.versionacceptedVersionen_US
dc.source.journalNanoscaleen_US
dc.identifier.doi10.1039/D0NR03206A
dc.identifier.cristin1810168
dc.relation.projectNorges forskningsråd: 251068en_US
dc.relation.projectNotur/NorStore: NN9391Ken_US
dc.relation.projectNotur/NorStore: NN9110Ken_US
dc.description.localcodeThis is a post-peer-review, pre-copyedit version of an article. Locked until 20.5.2021 due to copyright restrictions. The final authenticated version is available online at: https://doi.org/10.1039/D0NR03206Aen_US
cristin.ispublishedfalse
cristin.fulltextpostprint
cristin.qualitycode1


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