Polymorph selection in the crystallization of hard-core Yukawa system  

作　　者：Wenze Ouyang Zhiwei Sun Jun Zhong Hongwei Zhou Shenghua Xu 

机构地区：[1]Key Laboratory of Microgravity,Institute of Mechanics,Chinese Academy of Sciences,Beijing,100190,China [2]School of Materials Engineering,North China Institute of Aerospace Engineering,Langfang,065000,China [3]Opening Fund of State Key Laboratory of Nonlinear Mechanics,Institute of Mechanics,Chinese Academy of Sciences,Beijing,100190,China

出　　处：《Science China Chemistry》2016年第3期316-323,共8页中国科学（化学英文版）

基　　金：the National Natural Science Foundation of China (11172302, 11302226, 10972217);the Opening Fund of State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, China (LNM201503)

摘　　要：Colloid-colloid interactions in charge-stabilized dispersions can to The crystallization process and polymorph selection of hard-core some extent be represented by the hard-core Yukawa model. Yukawa model are studied by means of smart Monte Carlo simulations in the region of face-centered-cubic （fcc） phase. The contact value of bard-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.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.

关 键 词：colloidal crystallization hard-core Yukawa model polymorph selection computer simulation 

分 类 号：TQ026.5[化学工程]