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First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds

✍ Scribed by Yefei Li; Yimin Gao; Zijian Fan; Bing Xiao; Qingwen Yue; Ting Min; Shengqiang Ma

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 662 KB
Volume: 405
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2009.10.045

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✦ Synopsis

The ground state properties of eta M 3 W 3 C (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 Fe 3 C, Fe 2 B, and Cr 7 C 3 . The population analysis reveals the attractive interactions for M 3 W 3 C are dispersed in the whole crystals.

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