Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation

2017/07/05 by Mauro Palumbo, Palumbo, Mauro, Andrea Dal Corso +1 · 1 citation
Earth and Planetary Sciences · Engineering · Materials Science · #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #Thermal Expansion and Ionic Conductivity #Thermodynamic and Structural Properties of Metals and Alloys

paper · pdf · doi:10.48550/arxiv.1707.01347

openalex publication_date 2017/07/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Re and Tc 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 c/a ratio. The results are systematically compared with the available experimental data and an overall satisfactory agreement is obtained.

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