Physical properties investigation of Fe1−xAlx(x≤50%-at) alloys using DFT and Wagner-Schottky model

Type : Publication
Auteur(s) :  I Berrached 1, M Gallouze 1, L Rouaiguia 1, L Rabahi 1, T Grosdidier 2, M Drir A Kellou
Année :  2020
Domaine : Sciences des matériaux
Revue : Physica Scripta
Résumé en PDF :  (résumé en pdf)
Fulltext en PDF :  (.pdf)
Mots clés :  iron aluminides, Magnetic Properties, elastics proprieties, Electronic structures, DFT calculations, thermal defects, Wagner-Schottky Model

Résumé : 

Atomistic modeling based on the Density Functional Theory (DFT) is used to study thestructural, magnetic, electronic and mechanical properties of Fe1−xAlx alloys (x≤50%-at) with and without B, C and N additions over the selected range of Al atomic concentration. It is shownthat a singularity around x Al ∼ 40%-at is observed for the lattice parameters while the magneticmoment decreases uniformly without unexpected trend. The enthalpies of formation indicatethat the presence of B stabilizes the system for Al concentration in the range of 25%-at