Molecular dynamics simulations of the thermodynamic and kinetic properties of crystal-melt interfaces

固液界面的原子结构和热力学性质在纳米线的生长和雪花的形成等多种物理过程中起着至关重要的作用。一个更实际的冶金应用是形成树状结构，称为枝晶，在合金冻结过程中迅速形成。枝晶的大小和形状在很大程度上决定了铸造、焊接或钎焊零件的力学性能，众所周知，固液界面能的微小变化会对枝晶形貌产生深远的影响。本工作的目的是了解影响晶体-熔体界面结构和性能的因素。特别是，少量添加溶质对界面行为的影响及其在宏观凝固过程中的作用将被研究。

The atomic structure and thermodynamic properties of solid-liquid interfaces play a critical role in such diverse physical processes as the growth of nanowires and the formation of snowflakes. A more practical metallurgical application is the formation of tree-like structures, known as dendrites, that form rapidly during freezing of an alloy. The size and shape of dendrites determine, to a large extent, the mechanical properties of cast, welded or brazed parts and it is well known that small changes in the solid-liquid interfacial energy can have profound consequences on dendrite morphology. The goal of the present work is to develop an understanding of the factors affecting the structure and properties of crystal-melt interfaces. In particular, the effects of small additions of solute on interface behavior and their role in macroscopic solidification processes will be investigated.