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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.53  No.7 (2012)  >  pp.1247-1251

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First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Hongcun Zhai1), Xiaofeng Li2), Junyi Du1)
1) Mathematics College, Luoyang Normal College 2) College of Physics and Electronic Information, Luoyang Normal College

First-principles calculations of the crystal structure and the elastic properties of tetragonal WN2 have been performed with the plane-wave pseudopotential density functional theory method. The calculated structural parameters and elastic constants at zero pressure and temperature are in excellent agreement with the available theoretical results. The dependence of the elastic constants Cij, the aggregate elastic moduli B, G and the anisotropies on pressure have been investigated. WN2 is a brittle system below about 66 GPa, whereas it becomes ductile under high pressure. By the elastic stability criteria, it is predicted that tetragonal WN2 are not stable above 232.1 GPa.

elastic properties, anisotropy, WN2

Received: December 02, 2011
Accepted: March 23, 2012 , Published online: June 25, 2012
Copyright © 2012 The Japan Institute of Metals



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