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Title: 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

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.
Authors:
; ;  [1] ;  [2] ;  [2] ;  [3]
  1. Institute for Material Research, Tohoku University, Sendai 980-8577 (Japan)
  2. New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8579 (Japan)
  3. (Russian Federation)
Publication Date:
OSTI Identifier:
22409969
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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