高温高压下钼的从头算准简谐热弹性研究
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
AI总结：
本研究在准简谐近似下计算了高温高压中体心立方钼的从头算热弹性质，纳入振动与电子热激发的自由能贡献，验证了该近似对实验数据的解释力，并预测了多晶钼不同温度下声速随压力的变化。
摘要：
我们提出了极端条件下体心立方钼的从头算热弹性质，这些性质是在准简谐近似下得到的，其中包含了振动和电子热激发对自由能的贡献。我们计算了准简谐近似下与温度相关的弹性常数，并将其与现有实验结果以及准静态近似结果进行了对比。我们发现，准简谐近似能更好地解释实验数据，证实了此前在其他金属中发现的趋势。利用Voigt-Reuss-Hill（福格特-罗伊斯-希尔）平均法，我们预测了多晶钼的纵波声速和横波声速在多个温度下随压力的变化关系，这些条件可在实验中实现。
英文摘要：
We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and the electronic thermal excitations contributions to the free energy. The quasi-harmonic temperature dependent elastic constants are calculated and compared with existing experiments and with the quasi-static approximation. We find that the quasi-harmonic approximation allows a much better interpretation of the experimental data confirming the trend found previously in other metals. Using the Voigt-Reuss-Hill average we predict the compressional and shear sound velocities of polycrystalline molybdenum as a function of pressure for several temperatures which might be accessible in experiments.
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