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

J Phys Condens Matter. 2017 Oct 4;29(39):395401. doi: 10.1088/1361-648X/aa7dca. Epub 2017 Jul 5.

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.