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 M.;
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
1700101
1700110
http://www3.interscience.wiley.com/journal/40001185/home
anisotropy; First-principles; phonons; thermophysical properties
Palumbo M.; Dal Corso A.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/1730189
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