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Open AccessArticle

A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations

1
College of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, China
2
College of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721013, China
3
School of Science, Sichuan University of Science and Engineering, Zigong 643000, China
*
Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Materials 2016, 9(8), 703; https://doi.org/10.3390/ma9080703
Received: 25 July 2016 / Revised: 11 August 2016 / Accepted: 15 August 2016 / Published: 22 August 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
Using the first-principles particle swarm optimization algorithm for crystal structural prediction, we have predicted a novel monoclinic C2/m structure for ZrB3, which is more energetically favorable than the previously proposed FeB3-, TcP3-, MoB3-, WB3-, and OsB3-type structures in the considered pressure range. The new phase is mechanically and dynamically stable, as confirmed by the calculations of its elastic constants and phonon dispersion curve. The calculated large shear modulus (227 GPa) and high hardness (42.2 GPa) show that ZrB3 within the monoclinic phase is a potentially superhard material. The analyses of the electronic density of states and chemical bonding reveal that the strong B–B and B–Zr covalent bonds are attributed to its high hardness. By the quasi-harmonic Debye model, the heat capacity, thermal expansion coefficient and Grüneisen parameter of ZrB3 are also systemically investigated. View Full-Text
Keywords: ZrB3; structure prediction; superhard material; thermodynamic properties ZrB3; structure prediction; superhard material; thermodynamic properties
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MDPI and ACS Style

Zhang, G.; Bai, T.; Zhao, Y.; Hu, Y. A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations. Materials 2016, 9, 703.

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