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

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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.