Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation
Mauro Palumbo1, Andrea Dal Corso1,2
1International School for Advanced Studies (SISSA), Trieste, Italy.
Abstract:
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.
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