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Structural, electronic and magnetic properties of η carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations

✍ Scribed by D.V. Suetin; I.R. Shein; A.L. Ivanovskii


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
394 KB
Volume
404
Category
Article
ISSN
0921-4526

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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 thermodynami