Etude ab initio des propriétés structurales, mécaniques, électroniques et thermiques des composés Fe2VX (X = Al, Ga) sous pression.
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Date
2016-07-03
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Abstract
Résumé (Français et/ou Anglais) :
The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW+lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.
Keywords: DFT, electronic structure, mechanical properties, thermodynamic properties, Heusler compounds.
Description
Doctorat en Sciences
