First-Principles Calculations of the Thermal Expansion Path of the Co7Mo6 μ-Phase,Physica Status Solidi (B) - Basic Solid State Physics

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First-Principles Calculations of the Thermal Expansion Path of the Co7Mo6 μ-Phase
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-08-25 , DOI: 10.1002/pssb.202200222
Dmitry Vasilyev ₁

Affiliation

The thermal expansion path is calculated for the Co₇Mo₆ compound, with the structure of μ-phase, from T = 0 to 1500 K which is below its decomposition temperature. The method allowing to reduce the problem to a 1D case and considering the energy as depending on only one variable, the volume, is used. The thermodynamic properties of Co₇Mo₆ are studied using first-principles-based quasiharmonic Debye–Grüneisen approximation and by comparing the free energies calculated along different paths of thermal expansion. The electronic, vibrational, and magnetic energy contributions to the free energy are accounted. The thermal expansion of Co₇Mo₆ is not isotropic. The influence of electronic, magnetic, and vibrational entropy on the stability of Co₇Mo₆ is analyzed. The isobaric heat capacity, thermal expansion, elastic constants, bulk modulus, sound wave velocities, and Debye and Curie temperatures are reported. The calculated results are analyzed and are in agreement with the available experimental and theoretical data.

中文翻译：

Co7Mo6 μ相热膨胀路径的第一性原理计算

计算了具有μ相结构的Co ₇ Mo _{6化合物的热膨胀路径，从}T = 0 到低于其分解温度的1500 K。使用允许将问题简化为一维情况并将能量视为仅取决于一个变量（体积）的方法。使用基于第一性原理的准谐波 Debye–Grüneisen 近似并比较沿不同热膨胀路径计算的自由能，研究了 Co ₇ Mo ₆的热力学性质。计算了电子能、振动能和磁能对自由能的贡献。_{Co 7} Mo ₆的热膨胀不是各向同性的。分析了电子熵、磁熵和振动熵对Co ₇ Mo ₆稳定性的影响。报告了等压热容、热膨胀、弹性常数、体积模量、声波速度以及德拜和居里温度。对计算结果进行了分析，结果与可用的实验和理论数据一致。

更新日期：2022-08-25

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