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.

Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation / Palumbo, Mauro; Dal Corso, Andrea. - In: PHYSICA STATUS SOLIDI B-BASIC RESEARCH. - ISSN 0370-1972. - 254:9(2017), pp. 1-10. [10.1002/pssb.201700101]

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

Palumbo, Mauro
Membro del Collaboration group
;
Dal Corso, Andrea
Membro del Collaboration group
2017-01-01

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.
2017
254
9
1
10
1700101
http://www3.interscience.wiley.com/journal/40001185/home
https://arxiv.org/abs/1707.01347
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/20.500.11767/69119
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