Nano-crystallization and magnetic mechanisms of Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} amorphous alloy by ab initio molecular dynamics simulation

Journal Article · Wed May 07 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4875483· OSTI ID:22273440

Wang, Yaocen; Takeuchi, Akira; Makino, Akihiro ^[1]; Liang, Yunye ^[2]; Kawazoe, Yoshiyuki ^[2]

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1. Institute for Material Research, Tohoku University, Sendai 980-8577 (Japan)
2. New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8579 (Japan)

Iron-based amorphous and nano-crystalline alloys have attracted a growing interest due to their potential in the application of magnetic coil production. However, fundamental understanding of the nano-crystallization mechanisms and magnetic features in the amorphous structure are still lack of knowledge. In the present work, we performed ab initio molecular dynamics simulation to clarify the ionic and electronic structure in atomic scale, and to derive the origin of the good magnetic property of Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} amorphous alloy. The simulation gave a direct evidence of the Cu-P bonding preference in the amorphous alloy, which may promote nucleation in nano-crystallization process. On the other hand, the electron transfer and the band/orbital features in the amorphous alloy suggests that alloying elements with large electronegativity and the potential to expand Fe disordered matrix are preferred for enhancing the magnetization.

• OSTI ID: 22273440
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
77 NANOSCIENCE AND NANOTECHNOLOGY
AMORPHOUS STATE
BORON ALLOYS
COMPUTERIZED SIMULATION
COPPER ALLOYS
CRYSTALLIZATION
ELECTRON TRANSFER
ELECTRONEGATIVITY
ELECTRONIC STRUCTURE
IRON BASE ALLOYS
MAGNETIC PROPERTIES
MAGNETIZATION
MOLECULAR DYNAMICS METHOD
NANOSTRUCTURES
NUCLEATION
PHOSPHORUS ADDITIONS
SILICON ALLOYS