| Polymorph selection and nucleation pathway in the crystallization of Hertzian spheres |
| 欧阳文泽 ; Fu CL; Sun ZW(孙祉伟); Xu SH(徐升华); Ouyang, WZ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Natl Micrograv Lab, Beijing 100190, Peoples R China.
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| 发表期刊 | PHYSICAL REVIEW E
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| 2016-10-17
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| 卷号 | 94期号:4页码:42805 |
| ISSN | 2470-0045
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| 摘要 | The crystallization process of Hertzian spheres is studied by means of molecular dynamics simulations in an NPT ensemble where the total number of particles N, the pressure P, and the temperature T are kept constant. It has been observed that the bond orientational ordering rather than the translational ordering (density) plays a primary role. The crystal polymorphs are determined by the state points. Under the conditions of small supercooling, the system is likely to be nucleated into crystals that have a preference for the metastable bcc structure, which can be regarded as a manifestation of the Alexander-McTague mechanism. In contrast, small nuclei are found to have a preference for fcc symmetry under conditions of a high degree of supercooling. Prestructured precursors that act as seeds and wet on the nuclei during nucleation always have a high degree of bcc-like ordering, despite different state points. The results above may provide a clue to the understanding of the crystallization process in core-softened particles.; The crystallization process of Hertzian spheres is studied by means of molecular dynamics simulations in an NPT ensemble where the total number of particles N, the pressure P, and the temperature T are kept constant. It has been observed that the bond orientational ordering rather than the translational ordering (density) plays a primary role. The crystal polymorphs are determined by the state points. Under the conditions of small supercooling, the system is likely to be nucleated into crystals that have a preference for the metastable bcc structure, which can be regarded as a manifestation of the Alexander-McTague mechanism. In contrast, small nuclei are found to have a preference for fcc symmetry under conditions of a high degree of supercooling. Prestructured precursors that act as seeds and wet on the nuclei during nucleation always have a high degree of bcc-like ordering, despite different state points. The results above may provide a clue to the understanding of the crystallization process in core-softened particles. |
| DOI | 10.1103/PhysRevE.94.042805
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| URL | 查看原文
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| 收录类别 | SCI
; EI
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| 语种 | 英语
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| WOS记录号 | WOS:000386385900009
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| 关键词[WOS] | BOND-ORIENTATIONAL ORDER
; CRYSTAL NUCLEATION
; MOLECULAR-DYNAMICS
; GLASS-TRANSITION
; LIQUIDS
; SURFACE
; MECHANISM
; COLLOIDS
; NUCLEUS
; PHASE
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| WOS研究方向 | Physics
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| WOS类目 | Physics, Fluids & Plasmas
; Physics, Mathematical
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| 项目资助者 | National Natural Science Foundation of China(11572322
; 11172302
; 11032011)
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| 课题组名称 | NML复杂流体
|
| 论文分区 | 一类
|
| 力学所作者排名 | True
|
| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/59697
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| 专题 | 微重力重点实验室
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| 通讯作者 | Ouyang, WZ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Natl Micrograv Lab, Beijing 100190, Peoples R China. |
推荐引用方式
GB/T 7714 |
欧阳文泽,Fu CL,Sun ZW,et al. Polymorph selection and nucleation pathway in the crystallization of Hertzian spheres[J]. PHYSICAL REVIEW E,2016,94,4,:42805.
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| APA |
欧阳文泽,Fu CL,孙祉伟,徐升华,&Ouyang, WZ .(2016).Polymorph selection and nucleation pathway in the crystallization of Hertzian spheres.PHYSICAL REVIEW E,94(4),42805.
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| MLA |
欧阳文泽,et al."Polymorph selection and nucleation pathway in the crystallization of Hertzian spheres".PHYSICAL REVIEW E 94.4(2016):42805.
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