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Stability and properties of alloyed ε-(Fe1−xMx)3N nitrides (M = Cr, Ni, Mo, V, Co, Nb, Mn, Ti and Cu): A first-principles calculations.
- Source :
-
Journal of Alloys & Compounds . Dec2014, Vol. 615, p854-862. 9p. - Publication Year :
- 2014
-
Abstract
- By using the first-principles calculations within virtual crystal approximation (VCA) framework, the alloying behavior of transition metals M (M = Cr, Ni, Mo, V, Co, Nb, Mn, Ti and Cu) has been investigated in ternary ε-(Fe 1 − x M x ) 3 N nitrides ( x = 0–0.15). The phase stability and elastic properties are studied by calculating the formation Gibbs energy, independent elastic constants and densities of states. The calculated results show that the stability of the ε-(Fe 1− x M x ) 3 N nitrides decrease with the increase of the substitution content, indicating the decomposition of ε phase to α or γ′ phases. The elastic properties of the ε-(Fe 1− x M x ) 3 N nitrides are sensitive to the transition element types except Co and Mn which show the weakest effect. Densities of states are given for all ε-(Fe 1− x M x ) 3 N nitrides to confirm the origins of the variations of phase stability and elastic properties. The calculated results show a reasonable agreement with available experimental values. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09258388
- Volume :
- 615
- Database :
- Academic Search Index
- Journal :
- Journal of Alloys & Compounds
- Publication Type :
- Academic Journal
- Accession number :
- 97675320
- Full Text :
- https://doi.org/10.1016/j.jallcom.2014.07.069