Brian Laird is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to investigate the theory of solid-liquid interfaces. Molecular dynamics simulations of solid-liquid interfaces will be performed for a variety of materials using both idealized and realistic models. Existing density-functional theories will be evaluated in light of the simulation results and modified in order to correct observed deficiencies in an attempt to extend the level of theory to materials displaying long range intermolecular interactions and multi-component systems. The long term objective of the research project is to understand, at a microscopic level, the solid-liquid interface of a variety of materials, primarily mixtures (alloys), and molecular systems with orientationally dependent interactions. Most crystals of current technological interest, such as semiconductors, metals and alloys, are grown from the melt, and information on the microscopic structure, dynamics and thermodynamics of such interfaces is of fundamental importance in studies of crystal growth and homogeneous nucleation. A better molecular level understanding of the solid-liquid interface in such systems could help to produce better defect-free single crystals of such technologically important materials.
