Extraordinary mechanical performance in charged carbyne

doi:10.1088/1674-1056/ac7bf8

中国物理B ›› 2022, Vol. 31 ›› Issue (12): 128102-128102.doi: 10.1088/1674-1056/ac7bf8

所属专题： SPECIAL TOPIC — The third carbon: Carbyne with one-dimensional sp-carbon

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

收稿日期:2022-04-06 修回日期:2022-06-22 接受日期:2022-06-27 出版日期:2022-11-11 发布日期:2022-12-05
通讯作者: Hao Yin, En-Lai Gao E-mail:yinhao@whu.edu.cn;enlaigao@whu.edu.cn
基金资助:
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.

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

Received:2022-04-06 Revised:2022-06-22 Accepted:2022-06-27 Online:2022-11-11 Published:2022-12-05
Contact: Hao Yin, En-Lai Gao E-mail:yinhao@whu.edu.cn;enlaigao@whu.edu.cn
Supported by:
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.

摘要/Abstract

摘要： 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.

关键词: charged carbyne, first-principles calculations, strength and toughness, bond alternation

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.

Key words: charged carbyne, first-principles calculations, strength and toughness, bond alternation

中图分类号: (Carbon/carbon-based materials)

81.05.U-

36.20.Hb (Configuration (bonds, dimensions)) 33.15.Fm (Bond strengths, dissociation energies)

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[J]. 中国物理B, 2022, 31(12): 128102-128102.

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[J]. Chin. Phys. B, 2022, 31(12): 128102-128102.

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