Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure

被引:4
|
作者
Gong, X. [1 ,2 ]
Dal Corso, A. [1 ,2 ]
机构
[1] Int Sch Adv Studies SISSA, Via Bonomea 265, I-34136 Trieste, Italy
[2] CNR, IOM, Via Bonomea 265, I-34136 Trieste, Italy
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 160卷 / 24期
关键词
EQUATION-OF-STATE; ELASTIC-CONSTANTS; THERMAL-EXPANSION; MELTING-POINT; NB-MO; TUNGSTEN; METALS; COMPRESSION; TANTALUM; DIAMOND;
D O I
10.1063/5.0212162
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
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 electronic thermal excitation 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 for 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.
引用
收藏
页数:6
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