First-principle simulation on the crystallization tendency and enhanced magnetization of Fe76B19P5 amorphous alloy

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

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Iron-based amorphous alloys have attracted a growing interest due to their potential in the application of magnetic coil production. However, the magnetization of this kind of material is usually low due to the lack of long range ordering and high alloying element content. In this paper, an Fe76B19P5 amorphous alloy was simulated with ab initio molecular dynamics based on a previous simulation work on an Fe76Si9B10P5 amorphous alloy exhibiting that electron absorbers such as B and P can help enhance the magnetization of nearby Fe atoms. The present simulation results show that replacing Si with B can destabilize the amorphous structure, making it easier to crystallize, but no separate α-Fe participation can be observed in experiments during annealing due to its high B/P content. The results also show an increase in saturation magnetization by8%can be expected due to the intensified electron transfer from Fe to B/P, and the glass forming ability decreases correspondingly. The idea of enhancing electron transfer can be applied to the development of other Fe-based amorphous alloys for the purpose of larger saturation magnetization.

Original languageEnglish
Article number016506
JournalMaterials Research Express
Issue number1
Publication statusPublished - 2015 Jan


  • Ab initio molecular dynamics
  • Bader partition
  • Fe based amorphous alloy
  • Magnetic moment
  • Voronoi polyhedral analysis

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • Surfaces, Coatings and Films
  • Polymers and Plastics
  • Metals and Alloys


Dive into the research topics of 'First-principle simulation on the crystallization tendency and enhanced magnetization of Fe76B19P5 amorphous alloy'. Together they form a unique fingerprint.

Cite this