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Title: Polymorph selection in the crystallization of hard-core Yukawa system
Author: 欧阳文泽; Sun ZW(孙祉伟); Zhong J; Zhou HW(周宏伟); Xu SH(徐升华)
Source: SCIENCE CHINA-CHEMISTRY
Issued Date: 2016
Volume: 59, Issue:3, Pages:316-323
Abstract: 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.
Keyword: colloidal crystallization ; hard-core Yukawa model ; polymorph selection ; computer simulation
Language: 英语
Indexed Type: SCI ; EI ; CSCD
Corresponding Author: Ouyang, WZ ; Xu, SH (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100190, Peoples R China.
Correspondent Email: oywz@imech.ac.cn ; xush@imech.ac.cn
DOI: 10.1007/s11426-015-5473-z
Related URLs: 查看原文
DOC Type: 期刊论文
WOS Subject: Chemistry, Multidisciplinary
WOS Subject Extended: Chemistry
WOS Keyword Plus: colloidal crystallization ; hard-core Yukawa model ; polymorph selection ; computer simulation
WOS ID: WOS:000371314400010
ISSN: 1674-7291
Funder: This work was supported by the National Natural Science Foundation of China (11172302, 11302226, 10972217), and the Opening Fund of State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, China (LNM201503).
Rank: [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
CSCD ID: 5643678
Department: NML复杂流体
Classification: 二类
First Institution (Yes or Not): True
Citation statistics:
Content Type: 期刊论文
URI: http://dspace.imech.ac.cn/handle/311007/59577
Appears in Collections:国家微重力实验室_期刊论文

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