The relationship between atomic structure and magnetic property of amorphous Fe78Si9B13 alloy at different pressures

• Published in: Journal of magnetism and magnetic materials Vol. 443; pp. 216 - 221
• Main Authors: Li, X.X., Wang, J., Qin, J.Y., Dong, B.S.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01-12-2017; Elsevier BV
• Subjects: Ab initio molecular dynamics simulation; Amorphous Fe78Si9B13 alloy; Amorphous structure; Atomic magnetic moment; Atomic structure; Computer simulation; Dynamic structural analysis; Ferrous alloys; High pressure; Interatomic distance; Magnetic moments; Magnetic properties; Molecular dynamics; Polyhedra; Pressure; Simulation; Atomic magnetic moment; Amorphous Fe78Si9B13 alloy; Ab initio molecular dynamics simulation; High pressure
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2017.07.068

•The Fe78Si9B13 alloy is still in an amorphous state even at 282.1GPa.•The average magnetic moment of Fe atom decreases exponentially as the pressure increases.•The average interatomic distance determines the atomic magnetic moment on Fe atoms.•The atomic magnetic moment of central Fe atom increases with the increasing number of surrounding Fe atoms.•The variation of the microstructure can be approximately divided into three regions with the pressure increasing.
The structural and magnetic property of amorphous Fe78Si9B13 alloy at different pressures up to 282.1GPa were investigated by ab initio molecular dynamics simulations. With the pressure increasing, the structural evolution of amorphous Fe78Si9B13 alloy can be approximately divided into three regions, and the reduction of the interatomic distance leads to the exponential decrease of the average magnetic moment per Fe atom. Further, to establish the relationship between structure and atomic magnetic moment at a constant pressure, we focus on two types of polyhedra centered by Fe atoms in amorphous Fe78Si9B13 alloy at 0.0GPa. The result shows that the magnetic moment of central Fe atom is also influenced by the chemical composition besides the interatomic distance. For central Fe atom, more surrounding Fe atoms correspond to a larger magnetic moment, while the surrounding Si atoms is not conducive to the magnetic moment.