The influences of different ratios of Fe and N on the structure, mechanical and electronic properties of Fe[Formula: see text]N[Formula: see text] compounds were studied by using the first-principles study. Our obtained lattice parameters are in excellent agreement with the experimental data. The calculated density of the Fe[Formula: see text]N1 compounds increases with the Fe content, which is almost consistent with the trend of the experimental results. The elastic constants indicate that the Fe[Formula: see text]N[Formula: see text] compounds are mechanically stable. The values of [Formula: see text]/[Formula: see text] and Poisson’s ratio indicate that the Fe[Formula: see text]N[Formula: see text] compounds exhibit ductile manner. As Fe content increases, [Formula: see text]/[Formula: see text] and Poisson’s ratios decrease monotonically. In particular, Fe4N1 has the highest hardness among all the considered Fe[Formula: see text]N[Formula: see text] compounds. The obtained density of states shows that Fe[Formula: see text]N[Formula: see text] is metallic in nature. The peak of the state density becomes sharper with the increase of N content, indicating that the localization of these alloys is enhanced. Among the Fe[Formula: see text]N[Formula: see text] compounds, Fe1N1 has been found to be the most stable with respect to the band filling theory calculation.

中文翻译：

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不同比例的 Fe 和 N 对 FexNy 化合物的结构、机械、电子性能的影响：第一性原理研究

采用第一性原理研究法研究了不同比例的Fe和N对Fe[分子式：见正文]N[分子式：见正文]化合物的结构、力学和电子性能的影响。我们获得的晶格参数与实验数据非常吻合。Fe的计算密度[公式：见正文]N1化合物随Fe含量的增加而增加，这几乎与实验结果的趋势一致。弹性常数表明Fe[公式：见正文]N[公式：见正文]化合物是机械稳定的。[分子式：见文]/[分子式：见文]和泊松比值表明Fe[分子式：见文]N[分子式：见文]化合物具有延展性。随着Fe含量的增加，[公式：见正文]/[公式：见正文]和泊松比单调递减。特别是铁4ñ1在所有考虑的 Fe[公式：见正文]N[公式：见正文]化合物中硬度最高。得到的态密度表明 Fe[公式：见正文]N[公式：见正文]本质上是金属的。随着N含量的增加，态密度的峰值变得更加尖锐，表明这些合金的局域化程度增强。Fe[分子式：见正文]N[分子式：见正文]化合物中，Fe1ñ1已发现在能带填充理论计算方面是最稳定的。