Journal
PHYSICA B-CONDENSED MATTER
Volume 405, Issue 3, Pages 1011-1017Publisher
ELSEVIER
DOI: 10.1016/j.physb.2009.10.045
Keywords
Eta compounds; First-principles calculations; Stability; Mechanical property
Categories
Funding
- Natural Science Foundation of China [50872109]
- 863 project in China [2009AA03Z524]
- Cooperation Foundation for Industry, University and Research Institute, Guangdong Province and Ministry of Education of China [200813090500242]
- Economic and Trade Commission Creative Technology Program, Guangdong Province of China [200872215]
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The ground state properties of eta M3W3C (M=Fe, Co, Ni) compounds are discussed in this paper. The characteristics of chemical bonding and full set of elastic constants were calculated by first-principles calculations. The calculated formation enthalpy values indicate that they are thermodynamically stable structures. The Fermi surface is dominated by d bands of W and M, and the whole structures have metallic nature. The calculated bulk modulus values range from 338.6 to 376.9 GPa, larger than Fe3C, Fe2B, and Cr7C3. The population analysis reveals the attractive interactions for M3W3C are dispersed in the whole crystals. (C) 2009 Elsevier B.V. All rights reserved.
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