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Title: 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

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.
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:
22273440
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 17; Other Information: (c) 2014 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; 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