作者
Yuequn Fu, Jianyang Wu, Senbo Xiao, Siqi Liu, Zhiliang Zhang, Jianying He
发表日期
2021/10/30
期刊
Carbon
卷号
184
页码范围
146-155
出版商
Pergamon
简介
Carbon 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 a 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 to 1500 K, CSNTs become mechanically weakened. In comparison with conventional diamond nanothreads (DNTs) and …
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