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

被引：4
|
作者：
Berrached, Ismahane [1 ]
Rabahi, Lyacine [1 ,2 ]
Gallouze, Malika [1 ]
Kellou, Abdelhafid [1 ]
机构：
[1] USTHB, Theoret Phys Lab, Phys Fac, BP 32 El Alia, Algiers 16111, Algeria
[2] Res Ctr Ind Technol CRTI, POB 64, Algiers 16014, Algeria
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2019年 / 480卷
关键词：
FeAl alloys; DFT; Nitriding; Magnetic properties; Structural stability; THERMAL-EXPANSION; AL; ALUMINUM; BEHAVIOR; SYSTEM; STATE; APPROXIMATION; COMPOUND; VACANCY;
D O I：
10.1016/j.jmmm.2018.12.079
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Using the DFT calculations, the phase stability, structural deformation and magnetic moment of Fe-riche FeAl alloys in presence of different percents of nitrogen were calculated. The formation enthalpy of these Fe-Al alloys indicates that N preferred the octahedral site than the substitution one. Significant changes occur in this energy, affected by N and Fe content causing local distortions. From 25 at% N, the phenomenon of saturation appeared and the substitution takes place. The addition of 6 at% N stabilizes Fe9Al7 and Fe10Al6. The presence of N atom leading to decrease the total magnetic moment of FeAl nitride when the magnetic order is antiferromagnetic between N and Fe atom. This magnetic moment increased by the ferromagnetic coupling between Fe and N, thus increasing the Fe local magnetic moment and the magneto-volume effect.
引用
收藏
页码：79 / 86
页数：8
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