Nano-crystallization and magnetic mechanisms of Fe85Si 2B8P4Cu1 amorphous alloy by ab initio molecular dynamics simulation

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

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


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 Fe85Si2B8P 4Cu1 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.

Original languageEnglish
Article number173910
JournalJournal of Applied Physics
Issue number17
Publication statusPublished - 2014 May 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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