Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (MÂ =Â Tc, Re, Os, and Ir): First-principles calculations

Article ID	Journal	Published Year	Pages	File Type
7962166	Computational Materials Science	2012	6 Pages	PDF

Abstract

âº Structural stability, phase transition, and electronic properties of MN were studied. âº NbO-type ReN and TcN and Pmn21-type IrN and OsN are preferred energetically. âº Phase transition between NbO-type and NiAs-type structure occurs for ReN and TcN. âº NiAs-type ReN and Pmn21-type OsN have high Vickers hardness. âº The Pmn21-type IrN is a semiconductor material.

Keywords

Phase transition Structural stability Mechanical properties

Related Topics

Physical Sciences and Engineering Engineering Computational Mechanics

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Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (MÂ =Â Tc, Re, Os, and Ir): First-principles calculations

Authors

Yachun Wang, Tiankai Yao, Hui Li, Jie Lian, Jihui Li, Zhiping Li, Jingwu Zhang, Huiyang Gou,