MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
 
First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure
Hongcun ZhaiXiaofeng LiJunyi Du
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2012 Volume 53 Issue 7 Pages 1247-1251

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Abstract

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.

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© 2012 The Japan Institute of Metals and Materials
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