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Chin. Phys. B, 2022, Vol. 31(12): 128102    DOI: 10.1088/1674-1056/ac7bf8
Special Issue: SPECIAL TOPIC — The third carbon: Carbyne with one-dimensional sp-carbon
SPECIAL TOPIC—The third carbon: Carbyne with one-dimensional sp-carbon Prev   Next  

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
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.
Keywords:  charged carbyne      first-principles calculations      strength and toughness      bond alternation  
Received:  06 April 2022      Revised:  22 June 2022      Accepted manuscript online:  27 June 2022
PACS:  81.05.U- (Carbon/carbon-based materials)  
  36.20.Hb (Configuration (bonds, dimensions))  
  33.15.Fm (Bond strengths, dissociation energies)  
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:;

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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