Phonon spectrum, mechanical and thermophysical properties of thorium carbide
In this work, we study, by means of density functional perturbation theory and the pseudopotential method, mechanical and thermophysical properties of thorium carbide. These properties are derived from the lattice dynamics in the quasi-harmonic approximation. The phonon spectrum of ThC presented in...
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Veröffentlicht in: | Journal of nuclear materials 2013-06, Vol.437 (1-3), p.135-138 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | In this work, we study, by means of density functional perturbation theory and the pseudopotential method, mechanical and thermophysical properties of thorium carbide. These properties are derived from the lattice dynamics in the quasi-harmonic approximation. The phonon spectrum of ThC presented in this article, to the best authors’ knowledge, have not been studied, neither experimentally, nor theoretically. We compare mechanical properties, volume thermal expansion and molar specific capacities with previous results and find a very good agreement. |
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ISSN: | 0022-3115 1873-4820 |
DOI: | 10.1016/j.jnucmat.2013.01.350 |