Structural, Electronic and Mechanical Properties of C14-Mg 2 RE(RE=Eu, Er, Tm, Yb and Lu) Laves Phases: A DFT Study

Type : Publication
Auteur(s) :  A. Zahague, B. Lagoun, A. Legris, R. Besson, L. Rabahi, D. Bradai
Année :  2019
Domaine : Sciences des matériaux
Revue : Chinese Journal of Physics
Résumé en PDF :  (résumé en pdf)
Fulltext en PDF :  (.pdf)
Mots clés :  A DFT calculations, B Magnesium based Laves phases, C Density Functional Theory (DFT), D Mechanical properties, E Electronic properties

Résumé : 

The Pseudo-Potential Density Functional Theory (PP-DFT) method is applied to investigatethe structural, electronic and mechanical properties of C14-Mg 2 RE Laves phases, with RE being Eu,Er, Tm, Yb and Lu. The predicted cell parameter and c/a ratio of each compound are in good agreement with experimental and theoretical results. Moreover, the studied alloys exhibit a metalliccharacter, which is attributed to the presence of Mg atoms in the C14 Laves phase. Also, theformation of C14-Mg 2 RE is found to be controlled by the hybridisation between Mg p states and RE-d and f states. From a mechanical property analysis, the studied alloys are found to be mechanicallystable. The Mg 2 Lu compound exhibits higher ductility, while Mg 2 Er exhibits the smallest one.Finally, Mg 2 Yb is found to be more anisotropic than other phases.