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EnglishWe 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.
| Titolo: | Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation |
| Autori: | Palumbo, Mauro; Dal Corso, Andrea |
| Rivista: | |
| Data di pubblicazione: | 2017 |
| Volume: | 29 |
| Fascicolo: | 39 |
| Pagina iniziale: | 1 |
| Pagina finale: | 12 |
| Numero di Articolo: | 395401 |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1088/1361-648X/aa7dca |
| URL: | http://iopscience.iop.org/article/10.1088/1361-648X/aa7dca/pdf |
| Appare nelle tipologie: | 1.1 Journal article |
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| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| Palumbo_2017_J._Phys.__Condens._Matter_29_395401.pdf | Articolo principale | Versione Editoriale (PDF) | Non specificato | Administrator Richiedi una copia |
| Postprint.pdf | Documento in Post-print | Non specificato | Open Access Visualizza/Apri |
