Kinetic Pathways and Mechanisms of Two-Step Nucleation in Crystallization

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalNot applicablepeer-review

21 Scopus Citations
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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)5008-5014
Journal / PublicationJournal of Physical Chemistry Letters
Volume7
Issue number24
Early online date22 Nov 2016
Publication statusPublished - 15 Dec 2016
Externally publishedYes

Abstract

Crystallizations often pass through multiple intermediate structures before reaching the final state, such as amorphous precursors, polymorphs, or denser liquid droplets. However, the atomistic pathways from these metastable phases to final crystals still remain unclear. Here, we investigated the structure evolution process from liquid to final crystals of homogeneous nucleation by atomic-scale simulations and analyzed the intrinsic mechanisms that influence the nucleation pathways. Three different pathways of two-step nucleation were found by visualizing the precursors’ evolutions, and some new micromechanisms of two-step nucleation are revealed. We suggest that the solid bond fluctuations can trigger the formation of intermediate precursors, while the precursors’ packing density dominates the structural transformation pathways from intermediate phases to crystals. These findings not only shed light on the mechanisms of nucleation but also provide guidance for future refinements of two-step nucleation theory.

Citation Format(s)

Kinetic Pathways and Mechanisms of Two-Step Nucleation in Crystallization. / Guo, Can; Wang, Jincheng; Li, Junjie; Wang, Zhijun; Tang, Sai.

In: Journal of Physical Chemistry Letters, Vol. 7, No. 24, 15.12.2016, p. 5008-5014.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalNot applicablepeer-review