中国物理B ›› 2022, Vol. 31 ›› Issue (1): 16103-016103.doi: 10.1088/1674-1056/ac2e5e

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Polymorph selection of magnesium under different pressures: A simulation study

Wei Liu(刘维)1, Boqiang Wu(吴博强)1, Ze'an Tian(田泽安)2, Yunfei Mo(莫云飞)3, Tingfei Xi(奚廷斐)4, Zhiyi Wan(万子义)4, Rangsu Liu(刘让苏)2, and Hairong Liu(刘海蓉)1,†   

  1. 1 College of Materials Science and Engineering, Hunan University, Changsha 410082, China;
    2 School of Physics and Microelectronics, Hunan University, Changsha 410082, China;
    3 School of Electronics and Communication Engineering, Changsha University, Changsha 410003, China;
    4 School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, China
  • 收稿日期:2021-06-03 修回日期:2021-09-22 接受日期:2021-10-11 出版日期:2021-12-03 发布日期:2021-12-14
  • 通讯作者: Hairong Liu E-mail:liuhairong@hnu.edu.cn
  • 基金资助:
    Project supported by the National Key Research and Development Program of China (Grant No. 2017YFGX090043).

Polymorph selection of magnesium under different pressures: A simulation study

Wei Liu(刘维)1, Boqiang Wu(吴博强)1, Ze'an Tian(田泽安)2, Yunfei Mo(莫云飞)3, Tingfei Xi(奚廷斐)4, Zhiyi Wan(万子义)4, Rangsu Liu(刘让苏)2, and Hairong Liu(刘海蓉)1,†   

  1. 1 College of Materials Science and Engineering, Hunan University, Changsha 410082, China;
    2 School of Physics and Microelectronics, Hunan University, Changsha 410082, China;
    3 School of Electronics and Communication Engineering, Changsha University, Changsha 410003, China;
    4 School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, China
  • Received:2021-06-03 Revised:2021-09-22 Accepted:2021-10-11 Online:2021-12-03 Published:2021-12-14
  • Contact: Hairong Liu E-mail:liuhairong@hnu.edu.cn
  • Supported by:
    Project supported by the National Key Research and Development Program of China (Grant No. 2017YFGX090043).

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摘要： Molecular dynamics simulations were used to investigate the influence of pressure on the structural properties and dynamics of magnesium (Mg) during rapid solidification. The dynamics analysis revealed that, with an increase in pressure, the dynamics of Mg melt slowed down sharply and the dynamical heterogeneities increased, leading to a denser structure. Atom-level structural analysis using the cluster-type index method suggested that the predominant structure transformed from hexagonal closed-packed to face-centered cubic with increasing pressure from 0 GPa to 5 GPa, and then transformed to the A15 complex crystal structure as the pressure increased above 10 GPa. In addition, the nature of polymorph selection was investigated by analyzing the phonon dispersion of Mg under different pressures. These findings provide a novel insight into polymorphic transitions of Mg under pressure and guide the selection of Mg polymorphs for practical applications.

关键词: magnesium, polymorph selection, molecular dynamics, pressure

Abstract: Molecular dynamics simulations were used to investigate the influence of pressure on the structural properties and dynamics of magnesium (Mg) during rapid solidification. The dynamics analysis revealed that, with an increase in pressure, the dynamics of Mg melt slowed down sharply and the dynamical heterogeneities increased, leading to a denser structure. Atom-level structural analysis using the cluster-type index method suggested that the predominant structure transformed from hexagonal closed-packed to face-centered cubic with increasing pressure from 0 GPa to 5 GPa, and then transformed to the A15 complex crystal structure as the pressure increased above 10 GPa. In addition, the nature of polymorph selection was investigated by analyzing the phonon dispersion of Mg under different pressures. These findings provide a novel insight into polymorphic transitions of Mg under pressure and guide the selection of Mg polymorphs for practical applications.

Key words: magnesium, polymorph selection, molecular dynamics, pressure

中图分类号:  (Computer simulation of liquid structure)

  • 61.20.Ja
61.25.Mv (Liquid metals and alloys) 64.70.dm (General theory of the solid-liquid transition) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)