中国物理B ›› 2021, Vol. 30 ›› Issue (7): 76101-076101.doi: 10.1088/1674-1056/abea93

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Heredity of clusters in the rapidly cooling processes of Al-doped Zr50Cu50 melts and its correlation with the glass-forming ability

Dadong Wen(文大东)1,†, Yonghe Deng(邓永和)1, Ming Gao(高明)1, and Zean Tian(田泽安)2   

  1. 1 School of Computational Science & Electronics, Hunan Institute of Engineering, Xiangtan 411104, China;
    2 School of Materials Science and Engineering, Hunan University, Changsha 410081, China
  • 收稿日期:2020-12-29 修回日期:2021-02-09 接受日期:2021-03-01 出版日期:2021-06-22 发布日期:2021-06-26
  • 通讯作者: Dadong Wen E-mail:ddwen@hnu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51701071), the Natural Science Foundation of Hunan Province, China (Grant Nos. 2018JJ3100 and 2018JJ2078), and the Project of the Hunan Educational Department, China (Grant No. 19B122).

Heredity of clusters in the rapidly cooling processes of Al-doped Zr50Cu50 melts and its correlation with the glass-forming ability

Dadong Wen(文大东)1,†, Yonghe Deng(邓永和)1, Ming Gao(高明)1, and Zean Tian(田泽安)2   

  1. 1 School of Computational Science & Electronics, Hunan Institute of Engineering, Xiangtan 411104, China;
    2 School of Materials Science and Engineering, Hunan University, Changsha 410081, China
  • Received:2020-12-29 Revised:2021-02-09 Accepted:2021-03-01 Online:2021-06-22 Published:2021-06-26
  • Contact: Dadong Wen E-mail:ddwen@hnu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51701071), the Natural Science Foundation of Hunan Province, China (Grant Nos. 2018JJ3100 and 2018JJ2078), and the Project of the Hunan Educational Department, China (Grant No. 19B122).

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摘要： The heredity of clusters in rapidly cooled (Zr50Cu50)100-xAlx melts and its correlation with glass-forming ability (GFA) are studied via molecular dynamics simulations. Pair distribution function and the largest standard cluster (LSC) are adopted to characterize the local atomic structures in the (Zr50Cu50)100-xAlx systems. The [12/555] icosahedra and their medium-range order (IMRO) play an important role in forming (Zr50Cu50)100-xAlx metallic glasses (MGs). The fraction of [12/555], the number of IMRO, and the maximum size of IMRO in MGs increase significantly with increasing x. A tracking study further reveals that the configuration heredity of icosahedral clusters starts from supercooled liquids. No direct correlation exists between the GFA and the onset temperature of continuous or stated heredity. Instead, a larger hereditary supercooled degree of icosahedra matches with better GFA of Al-doped Zr50Cu50 alloys.

关键词: glass forming ability, atomic structure, heredity, molecular dynamics

Abstract: The heredity of clusters in rapidly cooled (Zr50Cu50)100-xAlx melts and its correlation with glass-forming ability (GFA) are studied via molecular dynamics simulations. Pair distribution function and the largest standard cluster (LSC) are adopted to characterize the local atomic structures in the (Zr50Cu50)100-xAlx systems. The [12/555] icosahedra and their medium-range order (IMRO) play an important role in forming (Zr50Cu50)100-xAlx metallic glasses (MGs). The fraction of [12/555], the number of IMRO, and the maximum size of IMRO in MGs increase significantly with increasing x. A tracking study further reveals that the configuration heredity of icosahedral clusters starts from supercooled liquids. No direct correlation exists between the GFA and the onset temperature of continuous or stated heredity. Instead, a larger hereditary supercooled degree of icosahedra matches with better GFA of Al-doped Zr50Cu50 alloys.

Key words: glass forming ability, atomic structure, heredity, molecular dynamics

中图分类号:  (Liquid metals and alloys)

  • 61.25.Mv
61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 87.15.nt (Crystallization)