Wigner Research Centre for Physics, P.O. Box 49, H-1525 Budapest, Hungary.
Chem Soc Rev. 2014 Apr 7;43(7):2159-73. doi: 10.1039/c3cs60225g. Epub 2014 Jan 8.
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the crystalline phase appears via heterogeneous nucleation in/on the precursor cluster. Herein, we review recent results by a simple dynamical density functional theory, the phase-field crystal model, for (precursor-mediated) homogeneous and heterogeneous nucleation of nanocrystals. It will be shown that the mismatch between the lattice constants of the nucleating crystal and the substrate plays a decisive role in determining the contact angle and nucleation barrier, which were found to be non-monotonic functions of the lattice mismatch. Time dependent studies are essential as investigations based on equilibrium properties often cannot identify the preferred nucleation pathways. Modeling of these phenomena is essential for designing materials on the basis of controlled nucleation and/or nano-patterning.
过饱和液体的结晶通常通过异质成核开始。越来越多的证据表明，即使在简单液体中的均相成核也分两步进行; 首先形成密集的无定形前体，然后通过在/在前体簇上的异质成核形成晶相。在此，我们通过简单的动力学密度泛函理论，即相场晶体模型，回顾了最近关于纳米晶体（前体介导的）均相成核和异质成核的结果。结果表明，成核晶体和衬底之间的晶格常数失配在决定接触角和形核势垒方面起着决定性的作用，而接触角和形核势垒被发现是晶格失配的非单调函数。时变研究是必不可少的，因为基于平衡性质的研究通常无法确定首选的成核途径。这些现象的建模对于基于控制成核和/或纳米图案化的材料设计是必不可少的。
