A superhard carbon allotrope: sc-C46 carbon. (3rd January 2020)

• Record Type: Journal Article
• Authors: Zhao, Chunxiang; Wang, Jiaqi; Wang, Caiping; Niu, Chunyao; Wang, Jiantao; Jia, Yu
• Is Part Of: Europhysics letters. Volume 128:Number 3(2019)
• Publication Date: 2020-01-03
• Subjects: 61.50.-f -- 62.20.-x -- 71.20.-b; Physics -- Periodicals; Electronic journals; 530.05
• DOI: 10.1209/0295-5075/128/36003
• Languages: English
• ISSNs: 0295-5075

Abstract

Abstract: The structural stabilities, mechanical and electronic properties of sc-C46 carbon are systematically investigated by ab initio calculations. Our calculations reveal that the Vickers hardness (91 GPa) of sc-C46 carbon is comparable to that of diamond and its ideal tensile and shear strength are 93 and 72 GPa, respectively. The sc-C46 carbon is unveiled to be an insulator with a quasi-direct band gap of 5.11 eV. By simulating X-ray diffraction patterns, we propose that sc-C46 carbon may be one of the unidentified carbon phases in the detonation and chimney soot. These findings provide a solid footing for further exploration of the interesting properties and practical applications of sc-C46 carbon.