TY - JOUR
T1 - First-principle simulation on the crystallization tendency and enhanced magnetization of Fe76B19P5 amorphous alloy
AU - Wang, Yaocen
AU - Zhang, Yan
AU - Takeuchi, Akira
AU - Makino, Akihiro
AU - Liang, Yunye
AU - Kawazoe, Yoshiyuki
N1 - Publisher Copyright:
© 2015 IOP Publishing Ltd.
PY - 2015/1
Y1 - 2015/1
N2 - 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.
AB - 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.
KW - Ab initio molecular dynamics
KW - Bader partition
KW - Fe based amorphous alloy
KW - Magnetic moment
KW - Voronoi polyhedral analysis
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U2 - 10.1088/2053-1591/2/1/016506
DO - 10.1088/2053-1591/2/1/016506
M3 - Article
AN - SCOPUS:84946809755
VL - 2
JO - Materials Research Express
JF - Materials Research Express
SN - 2053-1591
IS - 1
M1 - 016506
ER -