Palumbo Mauro, Dal Corso Andrea
International School for Advanced Studies (SISSA), Trieste, Italy.
J Phys Condens Matter. 2017 Oct 4;29(39):395401. doi: 10.1088/1361-648X/aa7dca. Epub 2017 Jul 5.
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Grüneisen parameters, temperature-dependent lattice parameters, thermal expansion, and isobaric heat capacity. We discuss the differences between a full treatment of anisotropy and a simplified approach with a constant [Formula: see text] ratio. The results are systematically compared with the available theoretical and experimental data and an overall satisfactory agreement is obtained.
我们报告了在准谐近似下计算的六方密堆积锇（h.c.p. Os）和钌（Ru）的第一性原理声子频率和非谐热力学性质，包括格林爱森参数、随温度变化的晶格参数、热膨胀和等压热容。我们讨论了对各向异性进行全面处理与采用恒定[公式：见原文]比率的简化方法之间的差异。将结果与现有的理论和实验数据进行了系统比较，并获得了总体上令人满意的一致性。
