中国物理B ›› 2024, Vol. 33 ›› Issue (7): 76101-076101.doi: 10.1088/1674-1056/ad3dd4

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Effect of Y element on atomic structure, glass forming ability, and magnetic properties of FeBC alloy

Jin-Hua Xiao(肖晋桦)1, Da-Wei Ding(丁大伟)2,†, Lin Li(李琳)1, Yi-Tao Sun(孙奕韬)2, Mao-Zhi Li(李茂枝)3, and Wei-Hua Wang(汪卫华)2   

  1. 1 State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing 102206, China;
    2 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    3 Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China
  • 收稿日期:2024-02-26 修回日期:2024-04-03 接受日期:2024-04-12 出版日期:2024-06-18 发布日期:2024-06-20
  • 通讯作者: Da-Wei Ding E-mail:dingdawei@iphy.ac.cn
  • 基金资助:
    Project supported by the National Key Research and Development Program of China (Grant No. 2021YFB2401703), the National Natural Science Foundation of China (Grant Nos. 52177005 and 51871234), and the China Postdoctoral Science Foundation (Grant No. 2022T150691).

Effect of Y element on atomic structure, glass forming ability, and magnetic properties of FeBC alloy

Jin-Hua Xiao(肖晋桦)1, Da-Wei Ding(丁大伟)2,†, Lin Li(李琳)1, Yi-Tao Sun(孙奕韬)2, Mao-Zhi Li(李茂枝)3, and Wei-Hua Wang(汪卫华)2   

  1. 1 State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing 102206, China;
    2 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    3 Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China
  • Received:2024-02-26 Revised:2024-04-03 Accepted:2024-04-12 Online:2024-06-18 Published:2024-06-20
  • Contact: Da-Wei Ding E-mail:dingdawei@iphy.ac.cn
  • Supported by:
    Project supported by the National Key Research and Development Program of China (Grant No. 2021YFB2401703), the National Natural Science Foundation of China (Grant Nos. 52177005 and 51871234), and the China Postdoctoral Science Foundation (Grant No. 2022T150691).

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摘要： The atomic structure of amorphous alloys plays a crucial role in determining both their glass-forming ability and magnetic properties. In this study, we investigate the influence of adding the Y element on the glass-forming ability and magnetic properties of Fe$_{86-x}$Y$_{x}$B$_{7}$C$_{7}$ ($x=0$, 5, 10 at.%) amorphous alloys via both experiments and ab initio molecular dynamics simulations. Furthermore, we explore the correlation between local atomic structures and properties. Our results demonstrate that an increased Y content in the alloys leads to a higher proportion of icosahedral clusters, which can potentially enhance both glass-forming ability and thermal stability. These findings have been experimentally validated. The analysis of the electron energy density and magnetic moment of the alloy reveals that the addition of Y leads to hybridization between Y-4d and Fe-3d orbitals, resulting in a reduction in ferromagnetic coupling between Fe atoms. This subsequently reduces the magnetic moment of Fe atoms as well as the total magnetic moment of the system, which is consistent with experimental results. The results could help understand the relationship between atomic structure and magnetic property, and providing valuable insights for enhancing the performance of metallic glasses in industrial applications.

关键词: Fe-based amorphous alloy, ab initio molecular dynamic simulation, glass-forming ability, magnetic properties

Abstract: The atomic structure of amorphous alloys plays a crucial role in determining both their glass-forming ability and magnetic properties. In this study, we investigate the influence of adding the Y element on the glass-forming ability and magnetic properties of Fe$_{86-x}$Y$_{x}$B$_{7}$C$_{7}$ ($x=0$, 5, 10 at.%) amorphous alloys via both experiments and ab initio molecular dynamics simulations. Furthermore, we explore the correlation between local atomic structures and properties. Our results demonstrate that an increased Y content in the alloys leads to a higher proportion of icosahedral clusters, which can potentially enhance both glass-forming ability and thermal stability. These findings have been experimentally validated. The analysis of the electron energy density and magnetic moment of the alloy reveals that the addition of Y leads to hybridization between Y-4d and Fe-3d orbitals, resulting in a reduction in ferromagnetic coupling between Fe atoms. This subsequently reduces the magnetic moment of Fe atoms as well as the total magnetic moment of the system, which is consistent with experimental results. The results could help understand the relationship between atomic structure and magnetic property, and providing valuable insights for enhancing the performance of metallic glasses in industrial applications.

Key words: Fe-based amorphous alloy, ab initio molecular dynamic simulation, glass-forming ability, magnetic properties

中图分类号:  (Amorphous semiconductors, metals, and alloys)

  • 61.43.Dq
81.05.Kf (Glasses (including metallic glasses)) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 75.50.Kj (Amorphous and quasicrystalline magnetic materials)