Extraordinary mechanical performance in charged carbyne  

作　　者：Yong-Zhe Guo Yong-Heng Wang Kai Huang Hao Yin En-Lai Gao 郭雍哲;汪永珩;黄凯;尹颢;高恩来(Department of Engineering Mechanics,School of Civil Engineering,Wuhan University,Wuhan 430072,China)

机构地区：[1]Department of Engineering Mechanics,School of Civil Engineering,Wuhan University,Wuhan 430072,China

出　　处：《Chinese Physics B》2022年第12期559-565,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.12172261 and 11972263)

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)·cm^(3),18%,and 9.4 k J·g^(-1)for pristine carbyne to the highest values of 106 GPa·g^(-1)·cm^(3),26%,and 19.0 k J·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 

分 类 号：TQ127.11[化学工程—无机化工]