Atomic packing and diffusion in Fe{sub 85}Si{sub 2}B{sub 9}P{sub 4} amorphous alloy analyzed by ab initio molecular dynamics simulation

Journal Article · Thu May 07 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4907230· OSTI ID:22409969

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

---

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

In the work reported in this paper, ab initio molecular dynamics simulation was performed on Fe{sub 85}Si{sub 2}B{sub 9}P{sub 4} amorphous alloy. Preferred atomic environment of the elements was analyzed with Voronoi polyhedrons. It showed that B and P atoms prefer less neighbors compared with Fe and Si, making them structurally incompatible with Fe rich structure and repulsive to the formation of α-Fe. However, due to the low bonding energy of B and P caused by low coordination number, the diffusion rates of them were considerably large, resulting in the requirement of fast annealing for achieving optimum nano-crystallization for its soft magnetic property. The simulation work also indicates that diffusion rate in amorphous alloy is largely determined by bonding energy rather than atomic size.

• OSTI ID: 22409969
• Journal Information: Journal of Applied Physics, Vol. 117, Issue 17; Other Information: (c) 2015 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
AMORPHOUS STATE
ANNEALING
BORON ALLOYS
COMPARATIVE EVALUATIONS
COORDINATION NUMBER
CRYSTALLIZATION
DIFFUSION
IRON BASE ALLOYS
MAGNETIC MATERIALS
MAGNETIC PROPERTIES
MAGNETISM
MOLECULAR DYNAMICS METHOD
PHOSPHORUS ADDITIONS
SILICON ALLOYS