The morphology and temperature dependent tensile properties of diamond nanothreads

Zhan, Haifei and Zhang, Gang and Bell, John M. and Gu, Yuantong (2016) The morphology and temperature dependent tensile properties of diamond nanothreads. Carbon, 107. pp. 304-309. ISSN 0008-6223


The ultrathin one-dimensional sp3 diamond nanothreads (NTHs), as successfully synthesised recently, have greatly augmented the interests from the carbon community. In principle, there can exist different stable NTH structures. In this work, we studied the mechanical behaviours of three representative NTHs using molecular dynamics simulations. It is found that the mechanical properties of NTH can vary significantly due to morphology differences, which are believed to originate from the different stress distributions determined by its structure. Further studies have shown that the temperature has a significant impact on the mechanical properties of the NTH. Specifically, the failure strength/strain decreases with increasing temperature, and the effective Young's modulus appears independent of temperature. The remarkable reduction of the failure strength/strain is believed to be resulted from the increased bond re-arrangement process and free lateral vibration at high temperatures. In addition, the NTH is found to have a relatively high bending rigidity, and behaves more like flexible elastic rod. This study highlights the importance of structure-property relation and provides a fundamental understanding of the tensile behaviours of different NTHs, which should shed light on the design and also application of the NTH-based nanostructures as strain sensors and mechanical connectors.

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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Files associated with this item cannot be displayed due to copyright restrictions.
Faculty/School / Institute/Centre: No Faculty
Faculty/School / Institute/Centre: No Faculty
Date Deposited: 17 Sep 2020 05:45
Last Modified: 11 Nov 2021 06:39
Uncontrolled Keywords: carbon; elastic moduli; mechanical properties; molecular dynamics
Fields of Research (2008): 10 Technology > 1007 Nanotechnology > 100708 Nanomaterials
Fields of Research (2020): 40 ENGINEERING > 4018 Nanotechnology > 401807 Nanomaterials
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