Simple model systems: Static and dynamic aspects of heterogeneous nucleation within simulation, phase field crystal and dynamic density functional theory

我们的目标是彻底了解简单模型系统(硬球和Lennard-Jones分别作为胶体和金属的通用例子)结晶过程中流固界面的动力学。为此，我们采用了分子动力学模拟和动态密度泛函理论，并与有效相场晶体方法进行了比较。应特别强调调查少数主要密度模式的图景(如在有效方法中所隐含的)是否有效的问题。界面动力学将在平面前沿的生长以及固定种子或壁面周围的生长(异质成核)的情况下进行研究。

We aim at a thorough understanding of the dynamics of fluid - solid interfaces during crystallization in simple model systems (hard spheres and Lennard-Jones as generic examples of a colloidal uid and a metal, respectively). To this end, we employ Molecular Dynamics Simulation and Dynamic Density Functional Theory and compare to the effective Phase Field Crystal approach. Particular emphasis shall be on investigating the question whether the picture of few leading density modes (as implicit in the effective approach) is valid. The interface dynamics will be investigated in the case of the growth of a planar front as well as the growth around fixxed seeds or walls (heterogeneous nucleation).