Polymorph selection in the crystallization of hard-core Yukawa system

	Polymorph selection in the crystallization of hard-core Yukawa system
	欧阳文泽; Sun ZW(孙祉伟); Zhong J; Zhou HW(周宏伟); Xu SH(徐升华); Ouyang, WZ
刊名	SCIENCE CHINA-CHEMISTRY
	2016
通讯作者邮箱	oywz@imech.ac.cn ; xush@imech.ac.cn
卷号	59 期号:3 页码:316-323
关键词	colloidal crystallization hard-core Yukawa model polymorph selection computer simulation
ISSN号	1674-7291
通讯作者	Ouyang, WZ ; Xu, SH (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100190, Peoples R China.
产权排序	[Ouyang, Wenze; Sun, Zhiwei; Zhou, Hongwei; Xu, Shenghua] Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100190, Peoples R China; [Zhong, Jun] North China Inst Aerosp Engn, Sch Mat Engn, Langfang 065000, Peoples R China; [Zhong, Jun] Chinese Acad Sci, Inst Mech, Opening Fund, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
中文摘要	Colloid-colloid interactions in charge-stabilized dispersions can to some extent be represented by the hard-core Yukawa model. The crystallization process and polymorph selection of hard-core Yukawa model are studied by means of smart Monte Carlo simulations in the region of face-centered-cubic (fcc) phase. The contact value of hard-core Yukawa potential and the volume fraction of the colloids are fixed, while the Debye screening length can be varied. In the early stage of the crystallization, the precursors with relatively ordered liquid structure have been observed. Although the crystal structure of thermodynamically stable phase is fcc, the system crystallizes into a mixture of fcc and hexagonal close-packed (hcp) structures under small Debye screening length since the colloidal particles act as effective hard spheres. In the intermediate range of Debye screening length, the system crystallizes into a mixture of fcc, hcp, and body-centered-cubic (bcc). The existence of metastable hcp and bcc structures can be interpreted as a manifestation of the Ostwald's step rule. Until the Debye screening length is large enough, the crystal structure obtained is almost a complete fcc suggesting the system eventually reaches to a thermodynamically stable state.
分类号	二类
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	colloidal crystallization ; hard-core Yukawa model ; polymorph selection ; computer simulation
收录类别	SCI ; EI ; CSCD
原文出处	http://dx.doi.org/10.1007/s11426-015-5473-z
语种	英语
CSCD记录号	CSCD:5643678
WOS记录号	WOS:000371314400010
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/59577]
专题	力学研究所_国家微重力实验室
通讯作者	Ouyang, WZ
推荐引用方式 GB/T 7714	欧阳文泽,Sun ZW,Zhong J,et al. Polymorph selection in the crystallization of hard-core Yukawa system[J]. SCIENCE CHINA-CHEMISTRY,2016,59(3):316-323.
APA	欧阳文泽,孙祉伟,Zhong J,周宏伟,徐升华,&Ouyang, WZ.(2016).Polymorph selection in the crystallization of hard-core Yukawa system.SCIENCE CHINA-CHEMISTRY,59(3),316-323.
MLA	欧阳文泽,et al."Polymorph selection in the crystallization of hard-core Yukawa system".SCIENCE CHINA-CHEMISTRY 59.3(2016):316-323.