中国物理B ›› 2026, Vol. 35 ›› Issue (5): 58101-058101.doi: 10.1088/1674-1056/ae5174

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Pressure induced atomic packing evolution and crystallization in La75Al25 metallic glass

Pingfei Deng(邓平飞)1,2,3, Suwan Wei(魏苏皖)1,2,3, Wangyang Ruan(阮王阳)1,2,3, and Min Wu(吴旻)1,2,3,†   

  1. 1 College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou 310014, China;
    2 Shaoxing Research Institute, Zhejiang University of Technology, Shaoxing 312000, China;
    3 State Key Laboratory of Advanced Separation Membrane Materials, Hangzhou 310014, China
  • 收稿日期:2026-02-04 修回日期:2026-03-11 接受日期:2026-03-13 发布日期:2026-05-11
  • 通讯作者: Min Wu E-mail:wum@zjut.edu.cn
  • 基金资助:
    This work was supported by the National Natural Science Foundation of China (Grant No. 51701180).

Pressure induced atomic packing evolution and crystallization in La75Al25 metallic glass

Pingfei Deng(邓平飞)1,2,3, Suwan Wei(魏苏皖)1,2,3, Wangyang Ruan(阮王阳)1,2,3, and Min Wu(吴旻)1,2,3,†   

  1. 1 College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou 310014, China;
    2 Shaoxing Research Institute, Zhejiang University of Technology, Shaoxing 312000, China;
    3 State Key Laboratory of Advanced Separation Membrane Materials, Hangzhou 310014, China
  • Received:2026-02-04 Revised:2026-03-11 Accepted:2026-03-13 Published:2026-05-11
  • Contact: Min Wu E-mail:wum@zjut.edu.cn
  • Supported by:
    This work was supported by the National Natural Science Foundation of China (Grant No. 51701180).

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摘要： The pressure-induced structural transformation in metallic glass (MG) is a challenging and important subject in condensed matter physics. In the present first-principles molecular dynamics study, the atomic packing of La$_{75}$Al$_{25}$ MG under pressure was investigated, and the structure was predicted to crystallize at 92 GPa. It is found that the distributions of La and Al atoms are not homogeneous, as often assumed. In particular, Al atoms form aggregates in the glass structure, exhibiting strong covalent characteristics of the Al-Al bonds. The pressure-induced crystallization is not only caused by the dominant packing of the larger La atoms but is also facilitated by the presence of these rigid Al clusters.

关键词: metallic glass, high pressure, molecular dynamics, first-principles

Abstract: The pressure-induced structural transformation in metallic glass (MG) is a challenging and important subject in condensed matter physics. In the present first-principles molecular dynamics study, the atomic packing of La$_{75}$Al$_{25}$ MG under pressure was investigated, and the structure was predicted to crystallize at 92 GPa. It is found that the distributions of La and Al atoms are not homogeneous, as often assumed. In particular, Al atoms form aggregates in the glass structure, exhibiting strong covalent characteristics of the Al-Al bonds. The pressure-induced crystallization is not only caused by the dominant packing of the larger La atoms but is also facilitated by the presence of these rigid Al clusters.

Key words: metallic glass, high pressure, molecular dynamics, first-principles

中图分类号:  (Glasses (including metallic glasses))

  • 81.05.Kf
31.15.xv (Molecular dynamics and other numerical methods) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)