Theoretical calculations for structural, elastic, and thermodynamic properties of c-W3N4 under high pressure

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[1] [1,2,Liu, Ke
[2] 3,Wang, Shan-Min
[3] 1,Zhou, Xiao-Lin
[4] 1,Chang, Jing
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Liu, K. | 1600年 / American Institute of Physics Inc.卷 / 114期
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We have investigated the structural and elastic properties of c-W 3N4 at high pressures using generalized gradient approximation within the plane-wave pseudopotential density functional theory. The obtained normalized volume dependence of the resulting pressure is in excellent agreement with our experimental data investigated using high-P synchrotron x-ray diffraction. The elastic constants as a function of the applied pressure; the bulk modulus; Young's modulus and shear modulus on the pressure P are also successfully obtained. The superior mechanical properties indicate that c-W3N4 is a potential candidate structure to be one of the ultra-incompressible and hard materials. The high-pressure elastic constants indicate that c-W3N4 is mechanically stable up to 50 GPa. By the elastic stability criteria; it is predicted that c-W3N4 is not stable above 110 GPa. In addition; the calculated B/G ratio indicated that c-W3N4 possesses ductile nature in the range of pressure from 0 to 50 GPa. The calculated elastic anisotropic factors suggest that c-W3N4 is elastically anisotropic. Through the quasi-harmonic Debye model; we also investigate the thermodynamic properties of c-W3N4. © 2013 AIP Publishing LLC;
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