Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study

doi:10.1063/1.5139574

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	Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study
	欧阳文泽1 ; Sun B 2; Sun ZW(孙祉伟)1 ; Xu SH(徐升华)1,3
通讯作者	Ouyang, Wenze(oywz@imech.ac.cn)
发表期刊	JOURNAL OF CHEMICAL PHYSICS
	2020-02-07
卷号	152 期号:5 页码:10
ISSN	0021-9606
摘要	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
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000531246900003
关键词[WOS]	HOMOGENEOUS CRYSTAL NUCLEATION ; BOND-ORIENTATIONAL ORDER ; SOLID-FLUID COEXISTENCE ; FREE-ENERGY ; SIMULATION ; SYSTEM ; SELECTION ; MECHANISM ; SURFACE
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
资助项目	National Natural Science Foundation of China[11572322] ; National Natural Science Foundation of China[11672295] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC040]
项目资助者	National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS
论文分区	二类
力学所作者排名	1
RpAuthor	Ouyang, Wenze
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/82034
专题	微重力重点实验室
作者单位	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
推荐引用方式 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.
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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