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Exploring the electronic, mechanical, and anisotropy properties of novel tetragonal B2CO phase

Published online by Cambridge University Press:  20 September 2019

Mingwei Chen ,
Chao Liu ,
Meiling Liu ,
Uppalapati Pramod Kumar ,
Zihe Li ,
Lingyu Liu ,
Julong He  and
Tongxiang Liang
Mingwei Chen
Affiliation:
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
Chao Liu*
Affiliation:
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China; and State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
Meiling Liu
Affiliation:
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
Uppalapati Pramod Kumar
Affiliation:
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
Zihe Li
Affiliation:
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
Lingyu Liu
Affiliation:
School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 51006, China
Julong He
Affiliation:
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
Tongxiang Liang*
Affiliation:
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
*
a)Address all correspondence to these authors. e-mail: liuchao198967@126.com
b)e-mail: liang_tx@126.com
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Abstract

A novel tetragonal B2CO structure (tP16-B2CO), formed by strong covalent sp2–sp3 B–C and B–O bonds, was predicted with aid of an unbiased structure searching method. With the energy lower than those of previously proposed candidates, except oI16-B2CO, tP16-B2CO was identified as the thermodynamic metastable phase for B2CO compound. The elastic matrix and phonon dispersion spectra declare that tP16-B2CO is mechanically and dynamically stable. The electronic band structure calculation at ambient pressure and a series of high pressure has manifested the indirect semiconducting and band gap increases first and then decreases with pressure increases. The calculation of mechanical properties such as hardness and stress–strain relations of tP16 structure revealed its common hard nature with high hardness of 23.19 GPa and anisotropy with the max stress along [001] is far higher than that along [100].

Keywords

hardnessstress/strain relationshipstructural
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 21 , 14 November 2019 , pp. 3617 - 3626
Copyright
Copyright © Materials Research Society 2019 

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