A New Potential Superhard Phase of OsN_{2} |

Q.Y. Fan
^{a}, Q. Wei^{b}, H.Y. Yan^{c}, M.G. Zhang^{d}, D.Y. Zhang^{e} and J.Q. Zhang^{a}^{a}School of Microelectronics, Xidian University, Xi'an 710071, PR China
^{b}School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, PR China
^{c}College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, PR China
^{d}Department of Physics and information technology, Baoji University of Arts and Science, Baoji 721016, PR China
^{e}School of Materials Science and Engineering, Harbin Institute of Technology, Shenzhen Graduate School, Shenzhen 518055, PR China |

Received: November 5, 2013 |

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A new phase of C2/m OsN_{2} is proposed in this paper. The crystal structure, elasticity and electronic properties of C2/m OsN_{2} were studied by first-principles calculations. The elastic constants, the elastic moduli (B, G, and E) and Poisson's ratio v of OsN_{2} have been investigated. From the first-principles calculations, we find that C2/m OsN_{2} is metallic and mechanically stable. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained from the first-principles calculations, is applied to the study of the thermal and vibrational effects. The dependence of structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures on the temperature and pressure are obtained in the whole pressure range from 0 to 80 GPa and temperature range from 0 to 800 K as well as compared with available data. |

DOI: 10.12693/APhysPolA.126.740 PACS numbers: 62.20.de, 65.40.-b, 62.20.dq |