| 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.
| |
| Source Publication | PHYSICAL REVIEW E
 |
| 2016-10-17 | |
| Volume | 94Issue:4Pages:42805 |
| ISSN | 2470-0045 |
| Abstract | 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 |
| URL | 查看原文 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000386385900009 |
| WOS Keyword | BOND-ORIENTATIONAL ORDER ; CRYSTAL NUCLEATION ; MOLECULAR-DYNAMICS ; GLASS-TRANSITION ; LIQUIDS ; SURFACE ; MECHANISM ; COLLOIDS ; NUCLEUS ; PHASE |
| WOS Research Area | Physics |
| WOS Subject | Physics, Fluids & Plasmas ; Physics, Mathematical |
| Funding Organization | National Natural Science Foundation of China(11572322 ; 11172302 ; 11032011) |
| Department | NML复杂流体 |
| Classification | 一类 |
| Ranking | True |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/59697 |
| Collection | 微重力重点实验室 |
| Corresponding Author | Ouyang, WZ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Natl Micrograv Lab, Beijing 100190, Peoples R China. |
| Recommended Citation 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. |
| 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. |
| 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. |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| a2016-151.pdf（1927KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment