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Special Issue:
SPECIAL TOPIC — The third carbon: Carbyne with one-dimensional sp-carbon
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| SPECIAL TOPIC—The third carbon: Carbyne with one-dimensional sp-carbon |
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Extraordinary mechanical performance in charged carbyne |
| Yong-Zhe Guo(郭雍哲), Yong-Heng Wang(汪永珩), Kai Huang(黄凯), Hao Yin(尹颢)†, and En-Lai Gao(高恩来)‡ |
| Department of Engineering Mechanics, School of Civil Engineering, Wuhan University, Wuhan 430072, China |
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Abstract Carbyne, the linear chain of carbon, promises the strongest and toughest material but possesses a Peierls instability (alternating single-bonds and triple-bonds) that reduces its strength and toughness. Herein, we computationally found that the gravimetric strength, strain-to-failure, and gravimetric toughness can be improved from 74 GPa·g-1·cm3, 18%, and 9.4 kJ·g-1 for pristine carbyne to the highest values of 106 GPa·g-1·cm3, 26%, and 19.0 kJ·g-1 for carbyne upon hole injection of +0.07 e/atom, indicating the charged carbyne with record-breaking mechanical performance. Based on the analyses of the atomic and electronic structures, the underlying mechanism behind the record-breaking mechanical performance was revealed as the suppressed and even eliminated bond alternation of carbyne upon charge injection.
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Received: 06 April 2022
Revised: 22 June 2022
Accepted manuscript online: 27 June 2022
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PACS:
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81.05.U-
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(Carbon/carbon-based materials)
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36.20.Hb
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(Configuration (bonds, dimensions))
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33.15.Fm
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(Bond strengths, dissociation energies)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12172261 and 11972263). The numerical calculations in this work have been performed on a supercomputing system in the Supercomputing Center of Wuhan University. Yongzhe Guo acknowledges the technical assistance from Chunbo Zhang and Xiangzheng Jia. |
Corresponding Authors:
Hao Yin, En-Lai Gao
E-mail: yinhao@whu.edu.cn;enlaigao@whu.edu.cn
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Cite this article:
Yong-Zhe Guo(郭雍哲), Yong-Heng Wang(汪永珩), Kai Huang(黄凯), Hao Yin(尹颢), and En-Lai Gao(高恩来) Extraordinary mechanical performance in charged carbyne 2022 Chin. Phys. B 31 128102
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