Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study.

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ID: 93299
2020
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Abstract
By using a graphics processing unit-accelerated parallel algorithm on a compute unified device architecture platform, we perform large-scale molecular dynamics simulations in a Lennard-Jones system to observe the entire crystallization process, including metastable stage, critical nuclei formation, and the stage of crystal growth. Although the intermediated precursors that play a role in determining the polymorphs are predominantly bcc ordered, the polymorph selection is rather different at different stages. The precursors that have a relatively high orientational order will be on average in a denser region than uniform liquids, but microscopically the crystal nucleation happens without a density change. The average density of nuclei first increases significantly, and then almost keeps independent on the crystallite size after the growing post-critical nucleus becomes large enough. With such a large enough system, the crystal growth rate is able to be calculated directly by doing a linear fit to the temporal evolution of growing crystallite size. The obtained value of the growth rate indicates that the actual crystal growth in the Lennard-Jones system where the crystal-liquid interface has several kinds of structures is possibly driven by both collision-controlled and diffusion-controlled mechanisms.
Reference Key
ouyang2020entirethe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ouyang, Wenze;Sun, Bin;Sun, Zhiwei;Xu, Shenghua;
Journal The Journal of Chemical Physics
Year 2020
DOI
10.1063/1.5139574
URL
Keywords
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