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 ratio. The results are systematically compared with the available theoretical and experimental data and an overall satisfactory agreement is obtained.
Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation
Dal Corso A
2017
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 ratio. The results are systematically compared with the available theoretical and experimental data and an overall satisfactory agreement is obtained.File in questo prodotto:
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