A New Potential Superhard Phase of OsN_2

• Authors: Q. Fan , Q. Wei , H. Yan , M. Zhang , D. Zhang , J. Zhang
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

62.20.de; 65.40.-b; 62.20.dq

Discipline

• 65.40.-b: Thermal properties of crystalline solids
• 62.20.de: Elastic moduli
• 62.20.dq: Other elastic constants

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 3
• Pages: 740-747

Dates

published

2014-08

received

2013-11-05

Contributors

author

Q. Fan

• School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Q. Wei

• School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, PR China

author

H. Yan

• College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, PR China

author

M. Zhang

• Department of Physics and information technology, Baoji University of Arts and Science, Baoji 721016, PR China

author

D. Zhang

• School of Materials Science and Engineering, Harbin Institute of Technology, Shenzhen Graduate School Shenzhen 518055, PR China

author

J. Zhang

• School of Microelectronics, Xidian University, Xi'an 710071, PR China

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Identifiers

DOI

10.12693/APhysPolA.126.740