Nitriding effect on structural stability and magnetic properties of FeAl alloys:DFT study

Type : Publication
Auteur(s) :  Ismahane Berrached, Lyacine RABAHI, Malika Gallouze, Abdelhafid Kellou
Année :  2019
Domaine : Sciences des matériaux
Revue : Journal of Magnetism and Magnetic Materials
Résumé en PDF :  (résumé en pdf)
Fulltext en PDF :  (.pdf)
Mots clés :  Nitriding, Magnetic Properties, Structural Stability., FeAl Alloys, DFT

Résumé : 

Using the DFT calculations, the phase stability, structural deformation and magnetic momentof Fe-riche FeAl alloys in presence of different percents of nitrogen were calculated. Theformation enthalpy of these Fe-Al alloys indicates that N preferred the octahedral site than thesubstitution one. Significant changes occur in this energy, affected by N and Fe contentcausing local distortions. From 25 at.% N, the phenomenon of saturation appeared and thesubstitution takes place. The addition of 6 at.% N stabilizes Fe 9 Al 7 and Fe 10 Al 6 . The presenceof N atom leading to decrease the total magnetic moment of FeAl nitride when the magneticorder is antiferromagnetic between N and Fe atom. This magnetic moment increased by theferromagnetic coupling between Fe and N, thus increasing the Fe local magnetic moment andthe magneto-volume effect.