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

作者：Zhang, Gangtai; Bai, Tingting; Zhao, Yaru; Hu, Yanfei^*

来源：Materials, 2016, 9(8): 703.

DOI：10.3390/ma9080703

• ZrB3
• structure prediction
• superhard material
• thermodynamic properties

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 Gruneisen parameter of ZrB3 are also systemically investigated.

• 出版日期2016-8
• 单位宝鸡文理学院; 四川轻化工大学