Research Institute for Solid State Physics and Optics, Budapest, Hungary.
Phys Rev Lett. 2012 Jan 13;108(2):025502. doi: 10.1103/PhysRevLett.108.025502. Epub 2012 Jan 11.
A simple dynamical density functional theory is used to investigate freezing of an undercooled liquid in the presence of a crystalline substrate. We find that the adsorption of the crystalline phase on the substrate, the contact angle, and the height of the nucleation barrier are nonmonotonic functions of the lattice constant of the substrate. We show that the free-growth-limited model of particle-induced freezing by Greer et al. [Acta Mater. 48, 2823 (2000)] is valid for larger nanoparticles and a small anisotropy of the interface free energy. Faceting due to the small size of the foreign particle or a high anisotropy decouples free growth from the critical size of homogeneous nuclei.
采用简单动力学密度泛函理论研究了过冷液体在晶态衬底存在下的冻结过程。我们发现，晶相在衬底上的吸附、接触角和形核势垒的高度都是衬底晶格常数的非单调函数。我们表明，Greer 等人提出的颗粒诱导冻结的自由生长限制模型[Acta Mater. 48, 2823 (2000)]对于较大的纳米颗粒和界面自由能的小各向异性是有效的。由于外来颗粒较小或各向异性较大而导致的成核，会使自由生长与均匀形核的临界尺寸解耦。
