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.

中文翻译：

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Fe-N相热力学、力学和磁性的第一性原理研究

为了清除金属间 Fe-N 相，如何影响氮化铁薄膜的强度和磁性，在 Perdew、Burke 和 Enzerhof (PBE) 水平上计算了 Fe-N 相的热力学、机械和磁性属性。结果表明[公式：见正文]和[公式：见正文]相比其他考虑的Fe-N相更稳定。[公式：见正文]和[公式：见正文]相在0 K时是亚稳态的，随着温度的降低，可以进一步分解成其他更稳定的相，即[公式：见正文]和[公式：见正文]。[公式：见正文]是唯一的脆性相，而[公式：见正文]是最易延展的相。[公式：见正文]在德拜温度下具有最高的热导率。公式：见文本]具有最高的各向异性行为[公式：见文本]、[公式：见文本]和[公式：见文本]值。[公式：见正文] 和 FeN 相具有比其相邻相更高的平均磁矩 (MM)。[公式：见正文] 通过 Mülliken 种群分析具有更强的离子键。