Mechanical and electronic properties of novel tungsten nitride

¹ Department of Physics and information Technology, Baoji University of Arts and Sciences Baoji 721016, China
² Department of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences Baoji 721013, China
³ School of Science, Xidian University - Xi'an 710071, China
⁴ National Laboratory of Superhard Materials, Jilin University - Changchun 130012, China
⁵ Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences - Changchun 130022, China

^(a) zhmgbj@126.com
^(b) weiaqun@163.com

Received: 24 October 2012
Accepted: 5 November 2012

Abstract

The structure and distributions of elastic moduli of c-W₃N₄ have been investigated by first-principles calculations. The formation of c-W₃N₄ can be understood from the fact that the N atoms partially occupy the 6b (0, 1/2, 1/2) interstitial sites in pure cubic W. Young's modulus of c-W₃N₄ is found to reach a maximum along the [100] direction and a minimum along the [111] direction, and the ideal shear strength along the weakest (100)[100] slip system is about 22.5 GPa. The evidence of the bonding nature of W-N which plays an important role to form a hard material is manifested by the PDOS and Mulliken population analysis.