Volume 100, Number 4, November 2012
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||19 November 2012|
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
Received: 24 October 2012
Accepted: 5 November 2012
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  direction and a minimum along the  direction, and the ideal shear strength along the weakest (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.
PACS: 61.50.-f – Structure of bulk crystals / 62.20.-x – Mechanical properties of solids / 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2012
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