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首页> 外文期刊>Journal of structural chemistry >Homogeneous crystallization of the Lennard-Jones liquid. Structural analysis based on Delaunay simplices method
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Homogeneous crystallization of the Lennard-Jones liquid. Structural analysis based on Delaunay simplices method

机译：Lennard-Jones液体的均相结晶。基于Delaunay单纯形法的结构分析

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摘要

The crystallization process of a simple liquid upon slow cooling has been modeled by the Monte-Carlo method. The model contains 10,000 Lennard-Jones atoms in the model box with periodic boundary conditions. The model structure is investigated at different stages of crystallization using Delaunay simplices. The simplex belonging to one or another particular crystal structure was determined by the shape of the given simplex taking into account the shape of its neighboring simplices. Simplices typical of the fcc and hcp crystal structures, as well as of polytetrahedral aggregates, not typical of crystals, were studied. The analysis has shown that the "precursors" of a hcp structure are strongly dominating over the "precursors" of a fcc structure in liquid phase before the beginning of crystallization. When crystallization starts, small embryos of the fcc structure are observed; the simplices peculiar to hcp are present at that in great amount, but they are distributed over the sample more uniformly. As crystallization proceeds, the portion of the fcc phase grows faster than hcp. However, no unified crystal appears in our case of slow cooling of the model. A complex polycrystalline structure containing crystalline regions with multiple twinning, pentagonal prisms and elements of icosahedral structures arises instead.
机译：简单液体在缓慢冷却时的结晶过程已通过蒙特卡洛方法进行了建模。该模型在具有周期性边界条件的模型框中包含10,000个Lennard-Jones原子。使用Delaunay单体在结晶的不同阶段研究了模型结构。属于一个或另一个特定晶体结构的单纯形是由给定单纯形的形状决定的，并考虑到其相邻单纯形的形状。研究了fcc和hcp晶体结构的典型简化，以及多四面体聚集体的简化，而不是晶体的简化。分析表明，在结晶开始之前，液相中的hcp结构的“前体”在很大程度上超过了fcc结构的“前体”。当开始结晶时，观察到了fcc结构的小胚芽。 hcp特有的简单词以大量存在，但它们在样本上的分布更均匀。随着结晶的进行，fcc相的一部分比hcp增长更快。但是，在我们缓慢冷却模型的情况下，没有统一的晶体出现。而是出现了一个复杂的多晶结构，该结构包含具有多个孪晶，五边形棱镜和二十面体结构元素的晶体区域。

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