Abstract First-principles calculations were carried out to investigate the structural and mechanical stability for the both phases of Mo2N. The results show that the tetragonal β-Mo2N phase is more thermodynamically stable depending on their low enthalpy of formation, while the cubic γ-Mo2N phase is more mechanically stable depending on their mechanical properties. Furthermore, the electronic properties are also described by analyzing the density of states and charge distribution, which are needed to successfully estimate the phase stability.

中文翻译：

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Mo2N 结构和机械稳定性的理论研究

摘要 进行第一性原理计算以研究Mo2N 两相的结构和机械稳定性。结果表明，四方 β-Mo2N 相因其低形成焓而在热力学上更稳定，而立方 γ-Mo2N 相则因其机械性能而更稳定。此外，还通过分析状态密度和电荷分布来描述电子特性，这是成功估计相位稳定性所必需的。