| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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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 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 |
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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.
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Received: 03 June 2021
Revised: 22 September 2021
Accepted manuscript online: 11 October 2021
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PACS:
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61.20.Ja
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(Computer simulation of liquid structure)
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61.25.Mv
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(Liquid metals and alloys)
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64.70.dm
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(General theory of the solid-liquid transition)
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71.15.Pd
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(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
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| Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2017YFGX090043). |
Corresponding Authors:
Hairong Liu
E-mail: liuhairong@hnu.edu.cn
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Cite this article:
Wei Liu(刘维), Boqiang Wu(吴博强), Ze'an Tian(田泽安), Yunfei Mo(莫云飞), Tingfei Xi(奚廷斐), Zhiyi Wan(万子义), Rangsu Liu(刘让苏), and Hairong Liu(刘海蓉) Polymorph selection of magnesium under different pressures: A simulation study 2022 Chin. Phys. B 31 016103
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