Physical properties of hexagonal WN2 under pressure

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

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.

Keywords: density functional theory elasticity thermodynamic properties nitrides

Received: 13 April 2011
Revised: 12 May 2011
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	62.20.de	(Elastic moduli)
	67.25.de	(Thermodynamic properties)
	81.05.Je	(Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides))

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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 2011 Chin. Phys. B 20 093101

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Physical properties of hexagonal WN₂ under pressure