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First-principles study on the thermodynamic, mechanical and magnetic properties of the Fe-N phases

Zhi Li

http://orcid.org/0000-0001-6381-5037

School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China

E-mail Address: lizhi81723700@163.com

Corresponding author.

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Zhen Zhao

School of Chemistry and Life Science, Anshan Normal University, Anshan 114007, P. R. China

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Tong-Tong Shi

School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China

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, and

Xi-Min Zang

School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China

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https://doi.org/10.1142/S0217979220501568Cited by:3 (Source: Crossref)

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 ${Fe}_{2} N$ ${Fe}_{2} N$ and ${Fe}_{3} N$ ${Fe}_{3} N$ phases are more stable than the other considered Fe-N phases by the formation energies. ${Fe}_{8} N$ ${Fe}_{8} N$ and ${Fe}_{24} N_{10}$ ${Fe}_{24} N_{10}$ phases are metastable at 0 K, which can be further decomposed into other more stable phases with temperature decreasing, i.e., ${Fe}_{8} N \to {Fe}_{4} {N+Fe}_{4}$ ${Fe}_{8} N \to {Fe}_{4} {N+Fe}_{4}$ and ${Fe}_{24} N_{10} \to 6 {Fe}_{2} {N+4Fe}_{3} N$ ${Fe}_{24} N_{10} \to 6 {Fe}_{2} {N+4Fe}_{3} N$ . ${Fe}_{3} N$ ${Fe}_{3} N$ is the only brittle phase, while ${Fe}_{8} N$ ${Fe}_{8} N$ is the most ductile phase. The ${Fe}_{2} N$ ${Fe}_{2} N$ possesses the highest thermal conductivity by Debye temperatures. The ${Fe}_{8} N$ ${Fe}_{8} N$ possesses the highest anisotropic behavior by $A_{B}$ $A_{B}$ , $A_{G}$ $A_{G}$ and $A_{U}$ $A_{U}$ values. The ${Fe}_{4} N$ ${Fe}_{4} N$ and FeN phases possess higher average magnetic moments (MM) than their neighbors. The ${Fe}_{8} N$ ${Fe}_{8} N$ has stronger ionic bond by Mülliken population analysis.

Keywords:

PACS: 61.50.Lt, 62.20.de, 62.20.dj

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