4.7 Article

Elastic properties and electronic structures of 4d-and 5d-transition metal mononitrides

Journal

JOURNAL OF ALLOYS AND COMPOUNDS
Volume 499, Issue 2, Pages 243-254

Publisher

ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2010.03.176

Keywords

Transition metal alloys and compounds; Elasticity; Electronic properties; Phase transitions

Funding

  1. National Natural Science Foundation of China [60776014, 60876002, 10804096, 50920105101, 10979002]
  2. Zhejiang University
  3. Ministry of Education of China
  4. Department of Science and Technology of Zhejiang province
  5. Baoyugang Foundation of Zhejiang University

Ask authors/readers for more resources

Elastic properties and electronic structures of 4d-transition metal mononitrides (ZrN, NbN, MoN, TcN, RuN, RhN, PdN, and AgN) and 5d-transition metal mononitrides (HfN, TaN, WN, ReN, OsN, IrN, PtN, and AuN) with both rocksalt and zinc-blende structures have been investigated by first-principles calculations. Lattice constants, bulk moduli, band structures and cohesive energies are obtained. The trends of lattice constants, cohesive energies and electronic properties as a function of the number of d electrons are revealed. The relationships of cohesive energies as a function of unit-cell volume and the transition pressures of zinc-blende-to-rocksalt phase transformations are also discussed. (C) 2010 Elsevier B.V. All rights reserved.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available