Surperhard monoclinic BC6N allotropes: First-principles investigations

doi:10.1088/1674-1056/ab3439

Abstract

Via structural searching methodology and first-principles calculations, we predicted two new BC₆N allotropes, a C-centered monoclinic BC₆N (Cm-BC₆N) and a primitive-centered monoclinic BC₆N (Pm-BC₆N). The lattice vibrations, elastic properties, ideal strength, theoretical hardness, and electronic structure of the predicted BC₆N were investigated systematically. Our results reveal that Cm-BC₆N is more favorable energetically than graphite-like g-BC₆N above 20.6 GPa, which is lower than the transition pressures of r-BC₆N, t-BC₆N, and Pm-BC₆N. Both Cm-BC₆N and Pm-BC₆N are indirect semiconductors with band gaps of 2.66 eV and 0.36 eV, respectively. Cm-BC₆N exhibits the excellent ideal shear strength of 53.9 GPa in (011)[011], much greater than that of Pm-BC₆N (25.0 GPa in (010)[101] shear direction), and Cm-BC₆N shows a much lower anisotropy in shear strength than Pm-BC₆N. The Vickers hardness of Cm-BC₆N is estimated to be above 80 GPa, which is more outstanding than those of t-BC₆N and r-BC₆N.

Keywords: superhard materials elastic properties boron-carbon-nitride ideal strength

Received: 17 June 2019
Revised: 10 July 2019
Accepted manuscript online:

PACS:

62.20.-x

(Mechanical properties of solids)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 21671168 and 21875205), the Hebei Natural Science Foundation, China (Grant No. B2015203096), and the Qinhuangdao Science and Technology Support Program, China (Grant No. 201703A014).

Corresponding Authors: Zhi-Ping Li, Fa-Ming Gao
E-mail: zpli@ysu.edu.cn;fmgao@ysu.edu.cn

Cite this article:

Nian-Rui Qu(屈年瑞), Hong-Chao Wang(王洪超), Qing Li(李青), Yi-Ding Li(李一鼎), Zhi-Ping Li(李志平), Hui-Yang Gou(缑慧阳), Fa-Ming Gao(高发明) Surperhard monoclinic BC₆N allotropes: First-principles investigations 2019 Chin. Phys. B 28 096201

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Surperhard monoclinic BC6N allotropes: First-principles investigations

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Surperhard monoclinic BC₆N allotropes: First-principles investigations