中国物理B ›› 2018, Vol. 27 ›› Issue (11): 116401-116401.doi: 10.1088/1674-1056/27/11/116401

所属专题: SPECIAL TOPIC — 80th Anniversary of Northwestern Polytechnical University (NPU)

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇    下一篇

Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

Yao-Cen Wang(汪姚岑), Yan Zhang(张岩), Yoshiyuki Kawazoe, Jun Shen(沈军), Chong-De Cao(曹崇德)   

  1. 1 School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China;
    2 Research & Development Institute of Northwestern Polytechnical University in Shenzhen, Shenzhen 518057, China;
    3 Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan;
    4 New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8577, Japan;
    5 School of Materials Science and Engineering, Tongji University, Shanghai 201804, China
  • 收稿日期:2018-07-17 修回日期:2018-08-28 出版日期:2018-11-05 发布日期:2018-11-05
  • 通讯作者: Yao-Cen Wang E-mail:wangyc@nwpu.edu.cn
  • 基金资助:

    Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0300502), the Shenzhen Municipal Fundamental Science and Technology Research Program, China (Grant No. JCYJ20170815162201821), and the Fundamental Research Funds for Central Universities, China (Grant No. 31020170QD102).

Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

Yao-Cen Wang(汪姚岑)1,2, Yan Zhang(张岩)3, Yoshiyuki Kawazoe4, Jun Shen(沈军)5, Chong-De Cao(曹崇德)1,2   

  1. 1 School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China;
    2 Research & Development Institute of Northwestern Polytechnical University in Shenzhen, Shenzhen 518057, China;
    3 Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan;
    4 New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8577, Japan;
    5 School of Materials Science and Engineering, Tongji University, Shanghai 201804, China
  • Received:2018-07-17 Revised:2018-08-28 Online:2018-11-05 Published:2018-11-05
  • Contact: Yao-Cen Wang E-mail:wangyc@nwpu.edu.cn
  • Supported by:

    Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0300502), the Shenzhen Municipal Fundamental Science and Technology Research Program, China (Grant No. JCYJ20170815162201821), and the Fundamental Research Funds for Central Universities, China (Grant No. 31020170QD102).

摘要:

The addition of early transition metals (ETMs) into Fe-based amorphous alloys is practically found to be effective in reducing the α-Fe grain size in crystallization process. In this paper, by using ab initio molecular dynamics simulations, the mechanism of the effect of two typical ETMs (Nb and W) on nano-crystallization is studied. It is found that the diffusion ability in amorphous alloy is mainly determined by the bonding energy of the atom rather than the size or weight of the atom. The alloying of B dramatically reduces the diffusion ability of the ETM atoms, which prevents the supply of Fe near the grain surface and consequently suppresses the growth of α-Fe grains. Moreover, the difference in grain refining effectiveness between Nb and W could be attributed to the larger bonding energy between Nb and B than that between W and B.

关键词: ab initio molecular dynamics, Fe-based amorphous alloys, nano-crystallization, atomic diffusion

Abstract:

The addition of early transition metals (ETMs) into Fe-based amorphous alloys is practically found to be effective in reducing the α-Fe grain size in crystallization process. In this paper, by using ab initio molecular dynamics simulations, the mechanism of the effect of two typical ETMs (Nb and W) on nano-crystallization is studied. It is found that the diffusion ability in amorphous alloy is mainly determined by the bonding energy of the atom rather than the size or weight of the atom. The alloying of B dramatically reduces the diffusion ability of the ETM atoms, which prevents the supply of Fe near the grain surface and consequently suppresses the growth of α-Fe grains. Moreover, the difference in grain refining effectiveness between Nb and W could be attributed to the larger bonding energy between Nb and B than that between W and B.

Key words: ab initio molecular dynamics, Fe-based amorphous alloys, nano-crystallization, atomic diffusion

中图分类号:  (Studies/theory of phase transitions of specific substances)

  • 64.60.Ej
71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 71.55.Jv (Disordered structures; amorphous and glassy solids) 75.50.Tt (Fine-particle systems; nanocrystalline materials)