| Polymorph selection of magnesium under different pressures: A simulation study |
| |
| 作者姓名： | 刘维 吴博强 田泽安 莫云飞 奚廷斐 万子义 刘让苏 刘海蓉 |
| |
| 作者单位： | 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 |
| |
| 基金项目： | the National Key Research and Development Program of China(Grant No.2017YFGX090043). |
| |
| 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 |
| 收稿时间： | 2021-06-03 |
Polymorph selection of magnesium under different pressures: A simulation study |
| |
| Wei Liu,Boqiang Wu,Ze'an Tian,Yunfei Mo,Tingfei Xi,Zhiyi Wan,Rangsu Liu,Hairong Liu.Polymorph selection of magnesium under different pressures: A simulation study[J].Chinese Physics B,2022,31(1):16103-016103. |
| |
| Authors: | Wei Liu Boqiang Wu Ze'an Tian Yunfei Mo Tingfei Xi Zhiyi Wan Rangsu Liu Hairong Liu |
| |
| Affiliation: | 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 |
| |
| 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. |
| |
| Keywords: | magnesium polymorph selection molecular dynamics pressure |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|
