Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation

Yaocen Wang, Akira Takeuchi, Akihiro Makino, Yunye Liang, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


In the work reported in this paper, ab initio molecular dynamics simulation was performed on Fe85Si2B9P4 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.

Original languageEnglish
Article number17B705
JournalJournal of Applied Physics
Issue number17
Publication statusPublished - 2015 May 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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