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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; Xu, SH (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100190, Peoples R China.
Source PublicationSCIENCE CHINA-CHEMISTRY
2016
Volume59Issue:3Pages:316-323
ISSN1674-7291
AbstractColloid-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.
KeywordColloidal Crystallization Hard-core Yukawa Model Polymorph Selection Computer Simulation
DOI10.1007/s11426-015-5473-z
URL查看原文
Indexed BySCI ; EI ; CSCD
Language英语
WOS IDWOS:000371314400010
WOS Keywordcolloidal crystallization ; hard-core Yukawa model ; polymorph selection ; computer simulation
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationThis 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).
CSCD IDCSCD:5643678
DepartmentNML复杂流体
Classification二类
RankingTrue
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/59577
Collection国家微重力实验室
Corresponding AuthorOuyang, WZ; Xu, SH (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100190, Peoples R China.
Recommended Citation
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.,...&Xu, SH .(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.
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