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 / Palumbo, Mauro; Dal Corso, Andrea. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 29:39(2017), pp. 1-12. [10.1088/1361-648X/aa7dca]

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

Palumbo, Mauro
Membro del Collaboration group
;
Dal Corso, Andrea
Membro del Collaboration group
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.
29
39
1
12
395401
http://iopscience.iop.org/article/10.1088/1361-648X/aa7dca/pdf
Palumbo, Mauro; Dal Corso, Andrea
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/69117
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