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Theoretical investigations of structural, elastic and electronic properties of M2N3 (M = Zr, Hf, W and Re) with U2S3 structure.

Authors :
Zhang, Ji-Dong
Cheng, Xin-Lu
Source :
Computational Materials Science. Mar2015, Vol. 99, p43-46. 4p.
Publication Year :
2015

Abstract

The structural, elastic and electronic properties of four nitrides M 2 N 3 (M = Zr, Hf, W and Re) with U 2 S 3 structure are investigated by plane-wave pseudopotential density functional theory by the generalized gradient approximation in this paper. The calculated elastic constants show that the nitrides are mechanically stable at ambient conditions, except Re 2 N 3 . The calculated bulk modulus B and shear modulus G indicate that Zr 2 N 3 , Hf 2 N 3 and W 2 N 3 are potential candidates for hard materials. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
09270256
Volume :
99
Database :
Academic Search Index
Journal :
Computational Materials Science
Publication Type :
Academic Journal
Accession number :
101000221
Full Text :
https://doi.org/10.1016/j.commatsci.2014.12.003