First principles study of post-boron carbide phases with icosahedra broken

doi:10.1088/1674-1056/aba097

Abstract

Boron carbide (B₄C) is a rhombic structure composed of icosahedra and atomic chains, which has an important application in armored materials. The application of B₄C under super high pressure without failure is a hot spot of research. Previous studies have unmasked the essential cause of B₄C failure, i.e., its structure will change subjected to impact, especially under the non-hydrostatic pressure and shear stress. However, the change of structure has not been clearly understood nor accurately determined. Here in this paper, we propose several B₄C polymorphs including B₄C high pressure phases with non-icosahedra, which are denoted as post-B₄C and their structures are formed due to icosahedra broken and may be obtained through high pressure and high temperature (HPHT). The research of their physical properties indicates that these B₄C polymorphs have outstanding mechanical and electrical properties. For instance, aP10, mC10, mP20, and oP10-B₄C are conductive superhard materials. We hope that our research will enrich the cognition of high pressure structural deformation of B₄C and broaden the application scope of B₄C.

Keywords: boron carbide structural transformation icosahedra broken physical properties first principles

Received: 18 March 2020
Revised: 11 June 2020
Accepted manuscript online: 29 June 2020

PACS:	31.15.E-
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	91.60.Gf	(High-pressure behavior)

Corresponding Authors: ^†Corresponding author. E-mail: liuchao198967@126.com ^‡Corresponding author. E-mail: liang_tx@126.com

About author:

†Corresponding author. E-mail: liuchao198967@126.com

‡Corresponding author. E-mail: liang_tx@126.com

* Project supported by the National Natural Science Foundation of China (Grant Nos. 51871114 and 12064013), the Natural Science Foundation of Jiangxi Province, China (Grant No. 20202BAB214010), the Research Foundation of the Education Department of Jiangxi Province, China (Grant Nos. GJJ180433 and GJJ180477), the Open Funds of the State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, China (Grant No. 201906), the Ganzhou Science and Technology Innovation Project, China (Grant No. 201960), and the Jiangxi University of Science and Technology Scientific Research Starting Foundation, China (Grant No. jxxjbs17053).

Cite this article:

Ming-Wei Chen(陈明伟), Zhao Liang(梁钊), Mei-Ling Liu(刘美玲), Uppalapati Pramod Kumar, Chao Liu(刘超)†, and Tong-Xiang Liang(梁彤祥)‡ First principles study of post-boron carbide phases with icosahedra broken 2020 Chin. Phys. B 29 103102

Fig. 1.

Structural models for (a) po, (b) cP30, and (c) oP10.

Fig. 2.

Curves of enthalpy (relative to cP30) versus pressure for various B₄C polymorphs.

Table 1.

B, G, E, ν, and H_v (in units of GPa) for various B₄C polymorphs at ambient pressure.

Table 2.

Values of B, G, E, ν, and H_v (in units of GPa) for various B₄C polymorphs at high pressure of 150 GPa.

Fig. 3.

Calculated band structure for (a) po-B₄C: GGA and (b) HSE06, with horizontal red line, cyan line, and green line representing Fermi level, VMB, and CMB, respectively.

Fig. 4.

Calculated band structures for B₄C models based on HSE06: (a) aP10, (b) mC10, (c) mP20, (d) oP10, (e) tP15, (f) hP20, (g) cP20, and (h) cP30, with horizontal red line, cyan line, and green line representing Fermi level, VMB, and CMB, respectively.

Fig. 5.

Calculated PDOSs for B₄C models based on HSE06: (a) aP10, (b) mC10, (c) mP20, (d) oP10, (e) hP20, and (f) cP30, with red dash line denoting Fermi level.

Fig. 6.

Orbits near Fermi-level of oP10-B₄C at ambient pressure, viewing along axis (a) a and (b) c, respectively, with isovalue being 0.02 e/Å³.

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First principles study of post-boron carbide phases with icosahedra broken

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