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CLC number: TB303

On-line Access: 2011-03-09

Received: 2010-06-08

Revision Accepted: 2010-12-06

Crosschecked: 2011-01-28

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Journal of Zhejiang University SCIENCE A 2011 Vol.12 No.3 P.177-182


Mechanical and electronic properties of diamondlike BC5

Author(s):  Qing Zhang, Shi-ming Wang, Yong-cheng Liang

Affiliation(s):  Xinzhou Teachers University, Xinzhou 034000, Shanxi, China, College of Engineering Science and Technology, Shanghai Ocean University, Shanghai 201306, China, State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China

Corresponding email(s):   ycliang@shou.edu.cn

Key Words:  Mechanical properties, Metallicity, Diamondlike BC5

Qing Zhang, Shi-ming Wang, Yong-cheng Liang. Mechanical and electronic properties of diamondlike BC5[J]. Journal of Zhejiang University Science A, 2011, 12(3): 177-182.

@article{title="Mechanical and electronic properties of diamondlike BC5",
author="Qing Zhang, Shi-ming Wang, Yong-cheng Liang",
journal="Journal of Zhejiang University Science A",
publisher="Zhejiang University Press & Springer",

%0 Journal Article
%T Mechanical and electronic properties of diamondlike BC5
%A Qing Zhang
%A Shi-ming Wang
%A Yong-cheng Liang
%J Journal of Zhejiang University SCIENCE A
%V 12
%N 3
%P 177-182
%@ 1673-565X
%D 2011
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A1000269

T1 - Mechanical and electronic properties of diamondlike BC5
A1 - Qing Zhang
A1 - Shi-ming Wang
A1 - Yong-cheng Liang
J0 - Journal of Zhejiang University Science A
VL - 12
IS - 3
SP - 177
EP - 182
%@ 1673-565X
Y1 - 2011
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A1000269

The structural properties, mechanical behavior, and electronic structure of the newly developed diamondlike BC5 (d-BC5) was investigated using density functional theory (DFT) calculations. The results indicate that d-BC5 has great bulk modulus of 393 GPa, large shear modulus of 398 GPa, and high hardness of 62 Pa, and thus support the fact that d-BC5 is an ultra-incompressible and superhard material. Remarkably, the superhard d-BC5 exhibits metallic features. Furthermore, the trend that the mechanical behavior falls with the increase of boron content was revealed. The combination of huge stiffness, high hardness, and good metallicity makes series of diamondlike BCx (d-BCx) valid for wider applications in comparison with pure diamond.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article


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