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Insight into Autonomic Healing of Growing Crystal around Impurity

Hou, Yaqi, Ye, Yi, Du, Zhongjie, Zhang, Chen, Mi, Jianguo
The Journal of Physical Chemistry C 2017 v.121 no.42 pp. 23763-23768
crystal structure, crystallization, hydrodynamics, liquids, methodology, models
The construction and destruction of an ordered structure play important roles in the practical performance of materials. Of special current interest are their kinetics and pathways, with crystallization being the classical example. Here we consider the orientation of the crystal lattice and hydrodynamic interactions in the framework of dynamic density functional theory to reveal the self-assembly behavior from disordered liquid to ordered FCC crystal around a hard-spherical impurity. The existence of impurity induces a new crystal growth scenario. The whole process can be divided into three stages: aggregation, self-healing, and growth. The growth rates in such stages show different features. Although the impurity causes serious lattice defects, the self-healing attribute of lattices enforces themselves to rearrange to a perfect crystal structure after about five repetition periods. As a general theoretical approach, dynamic density functional theory can be further extended to other disorder–order transitions to display its flexibility in modeling nanoscale self-assembly.