Abstract In this work, we have performed first-principles calculations to investigate effects of pressure on structural and mechanical properties as well as temperature on thermodynamic properties of refractory ZrTM (TM = Fe, Ru and Os). ZrTM (TM = Fe, Ru and Os) are mechanically stable and ductile at 0–18 GPa, and elastic constants and elastic moduli can be improved at appropriate pressures. The lattice parameters, phonon dispersions, phonon densities of states, heat capacity, thermal expansion coefficient, Debye temperature and Gruneisen constant at temperatures of 0–1500 K and pressures of 0–18 GPa were investigated. The phonon dispersions showed that ZrTM are dynamically stable. The thermal expansion coefficients of ZrTM are in a sequence of ZrFe > ZrRu > ZrOs. The dependence of temperature and pressure on Gruneisen parameter is opposite to Debye temperature.

中文翻译：

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ZrTM（TM=Fe、Ru 和 Os）金属间化合物在压力和温度下的机械和热力学性质：第一性原理预测

摘要 在这项工作中，我们进行了第一性原理计算，以研究压力对耐火材料 ZrTM（TM = Fe、Ru 和 Os）的结构和机械性能以及温度对热力学性能的影响。ZrTM（TM = Fe、Ru 和 Os）在 0-18 GPa 下具有机械稳定性和延展性，并且在适当的压力下可以提高弹性常数和弹性模量。研究了晶格参数、声子色散、声子态密度、热容、热膨胀系数、德拜温度和 Gruneisen 常数，在 0-1500 K 的温度和 0-18 GPa 的压力下进行了研究。声子色散表明 ZrTM 是动态稳定的。ZrTM 的热膨胀系数按照 ZrFe > ZrRu > ZrOs 的顺序排列。