| Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study | |
欧阳文泽1 ; Sun B2; Sun ZW(孙祉伟)1; Xu SH(徐升华)1,3
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| Corresponding Author | Ouyang, Wenze([email protected]) |
| Source Publication | JOURNAL OF CHEMICAL PHYSICS
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| 2020-02-07 | |
| Volume | 152Issue:5Pages:10 |
| ISSN | 0021-9606 |
| Abstract | By using a graphics processing unit-accelerated parallel algorithm on a compute unified device architecture platform, we perform large-scale molecular dynamics simulations in a Lennard-Jones system to observe the entire crystallization process, including metastable stage, critical nuclei formation, and the stage of crystal growth. Although the intermediated precursors that play a role in determining the polymorphs are predominantly bcc ordered, the polymorph selection is rather different at different stages. The precursors that have a relatively high orientational order will be on average in a denser region than uniform liquids, but microscopically the crystal nucleation happens without a density change. The average density of nuclei first increases significantly, and then almost keeps independent on the crystallite size after the growing post-critical nucleus becomes large enough. With such a large enough system, the crystal growth rate is able to be calculated directly by doing a linear fit to the temporal evolution of growing crystallite size. The obtained value of the growth rate indicates that the actual crystal growth in the Lennard-Jones system where the crystal-liquid interface has several kinds of structures is possibly driven by both collision-controlled and diffusion-controlled mechanisms. Published under license by AIP Publishing. |
| DOI | 10.1063/1.5139574 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000531246900003 |
| WOS Keyword | HOMOGENEOUS CRYSTAL NUCLEATION ; BOND-ORIENTATIONAL ORDER ; SOLID-FLUID COEXISTENCE ; FREE-ENERGY ; SIMULATION ; SYSTEM ; SELECTION ; MECHANISM ; SURFACE |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Project | National Natural Science Foundation of China[11572322] ; National Natural Science Foundation of China[11672295] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC040] |
| Funding Organization | National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | Ouyang, Wenze |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/82034 |
| Collection | 微重力重点实验室 |
| Affiliation | 1.Chinese Acad Sci, Inst Mech, Natl Micrograv Lab, Key Lab Micrograv, Beijing 100190, Peoples R China; 2.Zhongyuan Univ Technol, Sch Mat & Chem Engn, Zhengzhou 450007, Peoples R China; 3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China |
| Recommended Citation GB/T 7714 | 欧阳文泽,Sun B,Sun ZW,et al. Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study[J]. JOURNAL OF CHEMICAL PHYSICS,2020,152,5,:10.Rp_Au:Ouyang, Wenze |
| APA | 欧阳文泽,Sun B,孙祉伟,&徐升华.(2020).Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study.JOURNAL OF CHEMICAL PHYSICS,152(5),10. |
| MLA | 欧阳文泽,et al."Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study".JOURNAL OF CHEMICAL PHYSICS 152.5(2020):10. |
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| Jp2020132.pdf（3177KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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