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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

Abstract

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
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
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

Citation Formats

Wang, Yaocen, Takeuchi, Akira, Makino, Akihiro, Liang, Yunye, Kawazoe, Yoshiyuki, and Kutateladze Institute of Thermophysics, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk. 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. United States: N. p., 2015. Web. doi:10.1063/1.4907230.
Wang, Yaocen, Takeuchi, Akira, Makino, Akihiro, Liang, Yunye, Kawazoe, Yoshiyuki, & Kutateladze Institute of Thermophysics, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk. 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. United States. doi:10.1063/1.4907230.
Wang, Yaocen, Takeuchi, Akira, Makino, Akihiro, Liang, Yunye, Kawazoe, Yoshiyuki, and Kutateladze Institute of Thermophysics, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk. Thu . "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". United States. doi:10.1063/1.4907230.
@article{osti_22409969,
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},
author = {Wang, Yaocen and Takeuchi, Akira and Makino, Akihiro and Liang, Yunye and Kawazoe, Yoshiyuki and Kutateladze Institute of Thermophysics, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk},
abstractNote = {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.},
doi = {10.1063/1.4907230},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}