Physical properties of hexagonal WN2 under pressure

doi:10.1088/1674-1056/20/9/093101

中国物理B ›› 2011, Vol. 20 ›› Issue (9): 93101-093101.doi: 10.1088/1674-1056/20/9/093101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Physical properties of hexagonal WN₂ under pressure

李晓凤¹, 付宏志¹, 刘中利¹, 姬广富², 翟红村³

(1)College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China; (2)Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; (3)Mathematics College, Luoyang Normal College, Luoyang 471022, China

收稿日期:2011-04-13 修回日期:2011-05-12 出版日期:2011-09-15 发布日期:2011-09-15

Physical properties of hexagonal WN₂ under pressure

Li Xiao-Feng(李晓凤)^a)b)^†, Zhai Hong-Cun(翟红村)^c), Fu Hong-Zhi(付宏志)^a),Liu Zhong-Li(刘中利)^a), and Ji Guang-Fu(姬广富)^b)

^a College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China; ^b Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; ^c Mathematics College, Luoyang Normal College, Luoyang 471022, China

Received:2011-04-13 Revised:2011-05-12 Online:2011-09-15 Published:2011-09-15

摘要/Abstract

摘要： A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN₂ with P63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN₂ are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P6₃/mmc and P-6m2 phases in WN₂ are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN₂ are also successfully obtained.

Abstract: A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN₂ with P63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN₂ are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P6₃/mmc and P-6m2 phases in WN₂ are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN₂ are also successfully obtained.

Key words: density functional theory, elasticity, thermodynamic properties, nitrides

中图分类号: (Ab initio calculations)

31.15.A-

62.20.de (Elastic moduli) 67.25.de (Thermodynamic properties) 81.05.Je (Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides))

李晓凤, 翟红村, 付宏志, 刘中利, 姬广富. Physical properties of hexagonal WN₂ under pressure[J]. 中国物理B, 2011, 20(9): 93101-093101.

Li Xiao-Feng(李晓凤), Zhai Hong-Cun(翟红村), Fu Hong-Zhi(付宏志),Liu Zhong-Li(刘中利), and Ji Guang-Fu(姬广富) . Physical properties of hexagonal WN₂ under pressure[J]. Chin. Phys. B, 2011, 20(9): 93101-093101.

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Physical properties of hexagonal WN₂ under pressure

Physical properties of hexagonal WN₂ under pressure

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