晶体成核、异质外延和图形化的相场晶体模拟
Phase-field crystal modelling of crystal nucleation, heteroepitaxy and patterning
摘要：
我们应用一个简单的动力学密度泛函理论，相场晶体（PFC）模型，来描述二维单分散胶体系统中的均匀和非均匀晶体成核以及高度压缩的Fe液体中的晶体成核.外部周期性电位被用来近似惰性晶体衬底在解决异质成核。与2D胶体中的实验一致，PFC模型预测，在2D过饱和液体中，结晶冻结开始于均匀晶体成核，而不发生六方相。在极端的过饱和晶体成核后，在2D和3D的非晶前体相的外观发生。我们证明，与经典成核理论的基础上的预期相反，角落不一定是有利的地方晶体成核。最后，我们表明，添加外部势项的自由能，PFC理论可以用来模拟胶体图案化实验。
英文摘要：
We apply a simple dynamical density functional theory, the phase-field-crystal (PFC) model, to describe homogeneous and heterogeneous crystal nucleation in 2d monodisperse colloidal systems and crystal nucleation in highly compressed Fe liquid. External periodic potentials are used to approximate inert crystalline substrates in addressing heterogeneous nucleation. In agreement with experiments in 2d colloids, the PFC model predicts that in 2d supersaturated liquids, crystalline freezing starts with homogeneous crystal nucleation without the occurrence of the hexatic phase. At extreme supersaturations crystal nucleation happens after the appearance of an amorphous precursor phase both in 2d and 3d. We demonstrate that contrary to expectations based on the classical nucleation theory, corners are not necessarily favourable places for crystal nucleation. Finally, we show that adding external potential terms to the free energy, the PFC theory can be used to model colloid patterning experiments.
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