Three-dimensional metallic carbon allotropes with superhardness-Reference-Cited by-同舟云学术

Three-dimensional metallic carbon allotropes with superhardness

Published:2021-01-01 Issue:1 Volume:10 Page:1266-1276
ISSN:2191-9097
Container-title:Nanotechnology Reviews
language:en
Short-container-title:

Author:

Fan Qingyang¹²,Liu Heng¹,Jiang Li¹,Zhang Wei³,Song Yanxing³,Wei Qun⁴,Yu Xinhai⁵,Yun Sining⁶

Affiliation:

1. College of Information and Control Engineering, Xi’an University of Architecture and Technology , Xi’an 710055 , China

2. Shaanxi Key Laboratory of Nano Materials and Technology , Xi’an 710055 , China

3. School of Microelectronics, Xidian University , Xi’an 710071 , China

4. School of Physics and Optoelectronic Engineering, Xidian University , Xi’an 710071 , China

5. Department of Mechanical and Electrical Engineering, Hetao College, Bayannur , Inner Mongolia 015000 , China

6. Functional Materials Laboratory (FML), School of Materials Science and Engineering, Xi’an University of Architecture and Technology , Xi’an 710055 , China

Abstract

Abstract Three novel three-dimensional orthorhombic carbon phases are proposed based on first-principles calculations in this work. These phases possess dynamic stability and mechanical stability and are theoretically more favorable in energy compared to most other carbon allotropes. The hardness levels of oP-C16, oP-C20, and oP-C24 are 47.5, 49.6, and 55.3 GPa, respectively, which are greater than those of T10, T18, and O12 carbon. In addition, although oP-C16, oP-C20, and oP-C24 are metals, their ideal shear strengths are also greater than those of common metals such as Cu, Fe, and Al. Due to p y electrons crossing the Fermi level, oP-C16, oP-C20, and oP-C24 show metallicity, and their charge densities of the band decomposition suggest that all the conductive directions of oP-C16, oP-C20, and oP-C24 are exhibited along the a- and b-axis, similar to C5.

Publisher

Walter de Gruyter GmbH

Subject

Surfaces, Coatings and Films,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomaterials,Medicine (miscellaneous),Biotechnology

Link

https://www.degruyter.com/document/doi/10.1515/ntrev-2021-0079/pdf

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