Theory and Computer Simulations of the Solid-Liquid Interface (CAREER)

布赖恩莱尔德是由职业生涯补助金的支持，从理论和 计算化学程序来研究固液理论 接口。 固液界面的分子动力学模拟 将使用理想化和 现实的模型。 现有的密度泛函理论将进行评估 根据模拟结果进行修正， 观察到的缺陷，试图扩大理论水平， 显示长程分子间相互作用的材料， 多组分系统。 研究项目的长期目标 是在微观层面上理解 各种材料，主要是混合物（合金）和分子系统 与方向相关的相互作用。 目前技术上感兴趣的大多数晶体，如半导体， 金属和合金，是从熔体中生长出来的， 这种界面的微观结构、动力学和热力学， 在晶体生长和均匀的研究中具有根本的重要性 成核 更好地从分子水平上理解固液 这种系统中接口可以帮助生产更好的无缺陷的单 这些技术上重要的材料的晶体。

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.