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dc.contributor.authorFu, Yuequn
dc.contributor.authorWu, Jianyang
dc.contributor.authorXiao, Senbo
dc.contributor.authorLiu, Siqi
dc.contributor.authorZhang, Zhiliang
dc.contributor.authorHe, Jianying
dc.description.abstractCarbon sulfur nanothreads (CSNTs) mainly composed of two chiral long alkane chains have been recently fabricated from thiophene by a pressure-induced phase transition in low-temperature, but their mechanical properties remain unexplored. Here, the critical roles of morphology and temperature on the tensile characteristics of CSNTs are for the first time examined using molecular dynamic simulations with first-principles-based ReaxFF forcefield. It is revealed that CSNTs exhibit high tensile Young’s modulus, high tensile strength and excellent ductility, and their tensile properties are morphology and temperature dependent. Morphologically, atomic arrangement with various configurations makes every CSNTs possess unique mechanical properties. Thermally, as temperature varies from 1-1500 K, CSNTs become mechanically weakened. In comparison with conventional diamond nanothreads (DNTs) and carbon nitride nanothreads (CNNTs), CSNTs show distinct axial elongation mechanisms, with relatively insignificant changes in chemical bond orders and bond length in the skeleton prior to the final rupture. Instead, the stretching of bond angle and dihedral angle mainly contribute to the global axial elongation, while the torsional deformation is limited due to their perfect global symmetry in the configuration. This study provides fundamental insights into the mechanics of ultra-thin CSNT structures.en_US
dc.rightsNavngivelse 4.0 Internasjonal*
dc.titleTensile Mechanical Characteristics of Thinnest Carbon Sulfur Nanothreads in Orientational Orderen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.relation.projectNotur/NorStore: nn9391ken_US
dc.relation.projectNorges forskningsråd: 234626en_US
dc.relation.projectNotur/NorStore: nn9110ken_US

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Navngivelse 4.0 Internasjonal
Except where otherwise noted, this item's license is described as Navngivelse 4.0 Internasjonal