Volume 128, Number 3, November 2019
|Number of page(s)||7|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||03 January 2020|
A superhard carbon allotrope: sc-C46 carbon
1 International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University - Zhengzhou 450001, China
2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences Beijing 100190, China
3 Key Laboratory for Special Functional Materials of Ministry of Education, School of Physics and Electronics, Henan University - Kaifeng 475004, China
Received: 8 August 2019
Accepted: 18 November 2019
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.
PACS: 61.50.-f – Structure of bulk crystals / 62.20.-x – Mechanical properties of solids / 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2020
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