Effect of Fe substitution with Co on the magnetic properties of Fe80P13C7 amorphous alloys: An abinitio molecular dynamics study

• Published in: Journal of magnetism and magnetic materials 2022-07, Vol.554, p.169313, Article 169313
• Main Authors: Lu, Shuwei, Xie, Lei, Cao, Biaobing, Xu, Lei, Li, Qiang, Duan, Haiming, Zhang, Jun, Chang, Chuntao, Li, Hongxiang
• Format: Article
• Language: English
• Subjects: Abinitio molecular dynamics; Amorphous alloys; Cobalt; Distribution functions; First principles; Iron; Magnetic moments; Magnetic properties; Magnetic saturation; Magnetism; Materials substitution; Metallic glasses; Molecular dynamics
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2022.169313

•The saturation magnetization of Fe80-xCoxP13C7 (x=0 ,5, 10, 15 at.%) increases and then decreases with increasing Co content, and the maximum Ms is achieved when the composition of Co is 5 at.%.•Fe75Co5P13C7 exhibits the highest local symmetry, and has the largest exchange splitting energy and saturation magnetization.•The increase in substitution of Fe atoms with Co does not appreciably affect the magnetic moment of Co atoms whereas increases that of Fe atoms. In this study, we analyze the effect of Fe substitution with Co on the magnetic properties of Fe80P13C7 amorphous alloy using experimental measurements and first-principle molecular dynamic calculations of the distribution functions, Voronoi polyhedra, and density of states of Fe80-xCoxP13C7 (x = 0, 5, 10, 15 at.%) alloys. The experimental results demonstrate that the saturation magnetization (Ms) of Fe80-xCoxP13C7 (x = 0, 5, 10, 15 at.%) increases and then decreases with increasing Co content, and that maximum Ms is achieved when the composition of Co is 5 at.%. This trend is consistent with the one determined using simulations. Compared to the other amorphous alloys investigated herein, Fe75Co5P13C7 exhibits the highest local symmetry, which explains why it has the largest exchange splitting energy and largest Ms. In addition, increasing substitution of Fe atoms with Co does not appreciably affect the magnetic moment of Co atoms, but it increases the magnetic moment of Fe atoms, particularly those adjacent to Co. This indicates that Co atoms can induce an increase in the magnetic moment of the Fe atoms surrounding them.