Mechanical and electronic properties of novel tungsten nitride

Author： Zhang Meiguang   Yan Haiyan   Wei Qun   Wang Hui  

Publisher： Edp Sciences

E-ISSN： 1286-4854|100|4|46001-46001

ISSN： 0295-5075

Source： EPL (EUROPHYSICS LETTERS), Vol.100, Iss.4, 2012-11, pp. : 46001-46001

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

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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.

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