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首页> 外文期刊>The Journal of Chemical Physics >Atomistic insight into the non-classical nucleation mechanism during solidification in Ni
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Atomistic insight into the non-classical nucleation mechanism during solidification in Ni

机译：在NI凝固过程中对非古典成核机制的原子洞察

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摘要

Nucleation is a key step during crystallization, but a complete understanding of the fundamental atomistic processes remains elusive. We investigate the mechanism of nucleation during solidification in nickel for various undercoolings using transition path sampling simulations. The temperature dependence of the free energy barriers and rate constants that we obtain is consistent with the predictions of classical nucleation theory and experiments. However, our analysis of the transition path ensemble reveals a mechanism that deviates from the classical picture of nucleation: the growing solid clusters have predominantly non-spherical shapes and consist of face-centered-cubic and random hexagonal-close-packed coordinated atoms surrounded by a cloud of prestructured liquid. The nucleation initiates in regions of supercooled liquid that are characterized by a high orientational order with structural features that predetermine the polymorph selection. These results provide atomistic insight not only into the nucleation mechanism of nickel but also into the role of the preordered liquid regions as precursors for crystallization. Published by AIP Publishing.
机译：成核是结晶过程中的关键步骤，但完全了解基本原子过程仍然难以捉摸。我们研究了使用转换路径采样模拟核凝固过程中的成核机制。自由能屏障的温度依赖性和我们获得的速率常数与经典成核理论和实验的预测一致。然而，我们对转换路径集合的分析显示了一种偏离核心的典型图像的机制：生长的固体簇主要具有非球形的形状，由围绕立方和随机六角形 - 紧密包装的协调原子组成。一种不良液体的云。成核在过冷液体区域中引发，其特征在于具有高尺寸阶的具有高尺寸阶，具有预先确定多晶型物选择的结构特征。这些结果不仅提供了镍的成核机理，而且还提供了预订液体区域作为结晶前体的作用。通过AIP发布发布。

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