中国物理B ›› 2017, Vol. 26 ›› Issue (6): 67101-067101.doi: 10.1088/1674-1056/26/6/067101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

Li Zhu(朱力), Yin-Gang Wang(王寅岗), Cheng-Cheng Cao(曹成成), Yang Meng(孟洋)   

  1. College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 211106, China
  • 收稿日期:2017-01-11 修回日期:2017-02-28 出版日期:2017-06-05 发布日期:2017-06-05
  • 通讯作者: Yin-Gang Wang E-mail:yingang.wang@nuaa.edu.cn
  • 基金资助:
    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.

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

Li Zhu(朱力), Yin-Gang Wang(王寅岗), Cheng-Cheng Cao(曹成成), Yang Meng(孟洋)   

  1. College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 211106, China
  • Received:2017-01-11 Revised:2017-02-28 Online:2017-06-05 Published:2017-06-05
  • Contact: Yin-Gang Wang E-mail:yingang.wang@nuaa.edu.cn
  • Supported by:
    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.

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摘要： 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.

关键词: amorphous alloy, ab initio molecular dynamic simulation, local atomic structure, magnetic properties

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.

Key words: amorphous alloy, ab initio molecular dynamic simulation, local atomic structure, magnetic properties

中图分类号:  (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

  • 71.15.Pd
75.50.Kj (Amorphous and quasicrystalline magnetic materials) 64.70.pe (Metallic glasses)