The structure, elastic constants and electron state density of ZrMo2 in [Formula: see text]15 phase are investigated by pseudopotential plane-wave method based on density functional theory (DFT). The thermodynamic properties are studied with the quasi-harmonic Debye model. The calculated results are in good agreement with the previous experimental results and theoretical simulations. The calculated phonon spectra and elastic constants show that [Formula: see text]15 phase of ZrMo2 is mechanically stable. Through the analysis of [Formula: see text]/[Formula: see text] value and Poisson’s ratio, [Formula: see text]15 phase of ZrMo2 shows ductility at 0–150 GPa, and it increases with the increment of pressure. We further explore the mechanism of the metallic properties by analyzing the electronic density of states. In addition, Debye temperature, thermal expansion coefficient and heat capacity as a function of pressure and temperature is discussed, respectively.

中文翻译：

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C15 laves相ZrMo2的结构、弹性常数、电子和热力学性质的第一性原理研究

ZrMo的结构、弹性常数和电子态密度2[公式：见正文]中的15个相位是通过基于密度泛函理论（DFT）的赝势平面波方法来研究的。用准谐波德拜模型研究热力学性质。计算结果与之前的实验结果和理论模拟吻合较好。计算的声子光谱和弹性常数表明[公式：见正文] ZrMo的15相2是机械稳定的。通过对[公式：见文]/[公式：见文]值和泊松比的分析，[公式：见文]ZrMo的15相2在 0-150 GPa 时表现出延展性，并随着压力的增加而增加。我们通过分析电子态密度进一步探索金属性质的机制。此外，分别讨论了德拜温度、热膨胀系数和热容量随压力和温度的变化。