Affiliation:
1. School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China
2. School of Chemistry and Life Science, Anshan Normal University, Anshan 114007, P. R. China
Abstract
To clear the intermetallic Fe-N phases, how to effect the strength and magnetic features of iron nitrides thin films, the thermodynamic, mechanical and magnetic attributes of the Fe-N phases have been calculated at Perdew, Burke and Enzerhof (PBE) level. The results show that the [Formula: see text] and [Formula: see text] phases are more stable than the other considered Fe-N phases by the formation energies. [Formula: see text] and [Formula: see text] phases are metastable at 0 K, which can be further decomposed into other more stable phases with temperature decreasing, i.e., [Formula: see text] and [Formula: see text]. [Formula: see text] is the only brittle phase, while [Formula: see text] is the most ductile phase. The [Formula: see text] possesses the highest thermal conductivity by Debye temperatures. The [Formula: see text] possesses the highest anisotropic behavior by [Formula: see text], [Formula: see text] and [Formula: see text] values. The [Formula: see text] and FeN phases possess higher average magnetic moments (MM) than their neighbors. The [Formula: see text] has stronger ionic bond by Mülliken population analysis.
Funder
The National Science Foundation, People's Republic of China
Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology Liaoning
Fund Project of University of Science and Technology Liaoning
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
2 articles.
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