Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression

doi:10.1088/1674-1056/ad39d0

中国物理B ›› 2024, Vol. 33 ›› Issue (7): 76301-076301.doi: 10.1088/1674-1056/ad39d0

Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression

Min Wu(吴旻)^1,2, Yong-Qi Yang(杨永琪)¹, and Yao Wang(王垚)^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

收稿日期:2024-02-01 修回日期:2024-03-27 接受日期:2024-04-03 出版日期:2024-06-18 发布日期:2024-06-28
通讯作者: Yao Wang E-mail:wangyao@zjut.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51701180) and the Foundation of the State Key Laboratory of Coal Conversion, China (Grant No. J22-23-103).

Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression

Min Wu(吴旻)^1,2, Yong-Qi Yang(杨永琪)¹, and Yao Wang(王垚)^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

Received:2024-02-01 Revised:2024-03-27 Accepted:2024-04-03 Online:2024-06-18 Published:2024-06-28
Contact: Yao Wang E-mail:wangyao@zjut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51701180) and the Foundation of the State Key Laboratory of Coal Conversion, China (Grant No. J22-23-103).

摘要/Abstract

摘要： The structural transformation from a liquid into a crystalline solid is an important subject in condensed matter physics and materials science. In the present study, first-principles molecular dynamics calculations are performed to investigate the structure and properties of aluminum during the solidification which is induced by cooling and compression. In the cooling process and compression process, it is found that the icosahedral short-range order is initially enhanced and then begin to decay, the face-centered cubic short-range order eventually becomes dominant before it transforms into a crystalline solid.

关键词: first-principles method, molecular dynamics, short-range order, liquid aluminum

Abstract: The structural transformation from a liquid into a crystalline solid is an important subject in condensed matter physics and materials science. In the present study, first-principles molecular dynamics calculations are performed to investigate the structure and properties of aluminum during the solidification which is induced by cooling and compression. In the cooling process and compression process, it is found that the icosahedral short-range order is initially enhanced and then begin to decay, the face-centered cubic short-range order eventually becomes dominant before it transforms into a crystalline solid.

Key words: first-principles method, molecular dynamics, short-range order, liquid aluminum

中图分类号: (First-principles theory)

63.20.dk

31.15.xv (Molecular dynamics and other numerical methods) 75.40.-s (Critical-point effects, specific heats, short-range order) 61.20.Ja (Computer simulation of liquid structure)

Min Wu(吴旻), Yong-Qi Yang(杨永琪), and Yao Wang(王垚). Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression[J]. 中国物理B, 2024, 33(7): 76301-076301.

Min Wu(吴旻), Yong-Qi Yang(杨永琪), and Yao Wang(王垚). Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression[J]. Chin. Phys. B, 2024, 33(7): 76301-076301.

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Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression

Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression

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