Study of structural and magnetic properties of Fe80P9B11 amorphous alloy by ab initio molecular dynamic simulation

doi:10.1088/1674-1056/26/6/067101

Abstract The structural and magnetic properties of Fe₈₀P₉B₁₁ amorphous alloy are investigated through ab initio molecular dynamic simulation. The structure evolution of Fe₈₀P₉B₁₁ amorphous alloy can be described in the framework of topological fluctuation theory, and the fluctuation of atomic hydrostatic stress gradually decreases upon cooling. The left sub peak of the second peak of Fe-B partial pair distribution functions (PDFs) becomes pronounced below the glass transition temperature, which may be the major reason why B promotes the glass formation ability significantly. The magnetization mainly originates from Fe 3d states, while small contribution results from metalloid elements P and B. This work may be helpful for developing Fe-based metallic glasses with both high saturation flux density and glass formation ability.

Keywords: amorphous alloy ab initio molecular dynamic simulation local atomic structure magnetic properties

Received: 11 January 2017
Revised: 28 February 2017
Accepted manuscript online:

PACS:	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
	75.50.Kj	(Amorphous and quasicrystalline magnetic materials)
	64.70.pe	(Metallic glasses)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51571115) and a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.

Corresponding Authors: Yin-Gang Wang
E-mail: yingang.wang@nuaa.edu.cn

Cite this article:

Li Zhu(朱力), Yin-Gang Wang(王寅岗), Cheng-Cheng Cao(曹成成), Yang Meng(孟洋) Study of structural and magnetic properties of Fe₈₀P₉B₁₁ amorphous alloy by ab initio molecular dynamic simulation 2017 Chin. Phys. B 26 067101

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Study of structural and magnetic properties of Fe₈₀P₉B₁₁ amorphous alloy by ab initio molecular dynamic simulation

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