Three-dimensional metallic carbon allotropes with superhardness

被引：31

作者：

Fan, Qingyang ^{[1
,2
]}

Liu, Heng ^{[1
]}

Jiang, Li ^{[1
]}

Zhang, Wei ^{[5
]}

Song, Yanxing ^{[5
]}

Wei, Qun ^{[3
]}

Yu, Xinhai ^{[6
]}

Yun, Sining ^{[4
]}

机构：

[1] Xian Univ Architecture & Technol, Coll Informat & Control Engn, Xian 710055, Peoples R China

[2] Shaanxi Key Lab Nano Mat & Technol, Xian 710055, Peoples R China

[3] Xidian Univ, Sch Phys & Optoelect Engn, Xian 710071, Peoples R China

[4] Xian Univ Architecture & Technol, Sch Mat Sci & Engn, Funct Mat Lab FML, Xian 710055, Peoples R China

[5] Xidian Univ, Sch Microelect, Xian 710071, Peoples R China

[6] Hetao Coll, Dept Mech & Elect Engn, Bayannur 015000, Inner Mongolia, Peoples R China

来源：

NANOTECHNOLOGY REVIEWS | 2021年 / 10卷 / 01期

基金：

中国国家自然科学基金; 中国博士后科学基金; 国家重点研发计划;

关键词：

metallic carbon; superhard material; electronic properties; conductive directions; ELECTRON LOCALIZATION; HONEYCOMB; STRENGTHS; HARDNESS;

D O I：

10.1515/ntrev-2021-0079

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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-C-16, oP-C-20, and oP-C-24 are 47.5, 49.6, and 55.3 GPa, respectively, which are greater than those of T10, T18, and 012 carbon. In addition, although oP-C-16, oP-C-20, and oP-C-24 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-C-16, oP-C-20, and oP-C-24 show metallicity, and their charge densities of the band decomposition suggest that all the conductive directions of oP-C-16, oP-C-20, and oP-C-24 are exhibited along the a- and b-axis, similar to C-5.

引用

页码：1266 / 1276

页数：11

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