Anisotropic thermal expansion of bismuth from first principles - Université de Rennes
Article Dans Une Revue Physical Review B Année : 2016

Anisotropic thermal expansion of bismuth from first principles

Résumé

Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is used to compute the elastic constants at 0 K using a finite strain approach and the thermal expansion tensor in the quasiharmonic approximation. The overall agreement with experiment is good. Furthermore, the anisotropy in the thermal expansion is found to arise from the anisotropy in both the directional compressibilities and the directional Grüneisen functions.
Fichier principal
Vignette du fichier
Anisotropic thermal expansion of bismuth_accepted.pdf (1.23 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01319977 , version 1 (07-10-2016)

Identifiants

Citer

Brice Arnaud, Sébastien Lebègue, Guillaume Raffy. Anisotropic thermal expansion of bismuth from first principles. Physical Review B, 2016, 93 (9), pp.094106. ⟨10.1103/PhysRevB.93.094106⟩. ⟨hal-01319977⟩
142 Consultations
151 Téléchargements

Altmetric

Partager

More