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Pressure effect on the mechanical and electronic properties of orthorhombic- $C_{20}$ $C_{20}$

Jian-Li Ma

School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China

School of Mechanics and Optoelectronic Physics, Anhui University of Science and Technology, Huainan 232001, China

E-mail Address: jianlima2005@126.com

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Zhi-Fen Fu

School of Mechanics and Optoelectronic Physics, Anhui University of Science and Technology, Huainan 232001, China

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Qun Wei

School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China

E-mail Address: qunwei@xidian.edu.cn

Corresponding authors.

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Peng Liu

School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China

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, and

Jian-Ping Zhou

School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China

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https://doi.org/10.1142/S0217984918503803Cited by:1 (Source: Crossref)

Abstract

A systematic investigation of structural, mechanical, elastic anisotropy and electronic properties of a recently reported novel superhard material orthorhombic $C_{20}$ $C_{20}$ ( $o$ $o$ - $C_{20}$ $C_{20}$ ) under pressure is performed utilizing the density functional theory in this work. The crystal structure parameters are obtained at zero as well as at high pressure. Pressure induced elastic constants $C_{i j}$ $C_{i j}$ , polycrystalline aggregate elastic modulus $(B, G, E)$ $(B, G, E)$ , $B / G$ $B / G$ ratio, and Debye temperature changes for $o$ $o$ - $C_{20}$ $C_{20}$ have been determined. The crystal elastic anisotropies of the ultra-incompressible $o$ $o$ - $C_{20}$ $C_{20}$ are investigated in the pressure range of 0–100 GPa. The Lyakhov–Oganov model is applied to predict the hardness as functions of pressure. The calculated results reveal that $o$ $o$ - $C_{20}$ $C_{20}$ possesses high elastic anisotropy under zero pressure and high pressure, and the hardness of $o$ $o$ - $C_{20}$ $C_{20}$ decreases with pressure, while the Debye temperature behaves with the opposite trend. The results of electronic structure indicate that $o$ $o$ - $C_{20}$ $C_{20}$ exhibits insulator characteristics, and the band gap increases with pressure. This work is expected to provide a useful guide for the future synthesis and application of $o$ $o$ - $C_{20}$ $C_{20}$ .

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