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Chin. Phys. B, 2017, Vol. 26(6): 067101    DOI: 10.1088/1674-1056/26/6/067101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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)
College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 211106, China
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      Published:  05 June 2017
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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