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

Brian Laird获得了理论与计算化学项目的CAREER资助，研究固液界面理论。固体-液体界面的分子动力学模拟将使用理想和现实模型对各种材料进行。现有的密度泛函理论将根据模拟结果进行评估和修改，以纠正观察到的缺陷，试图将理论水平扩展到显示远程分子间相互作用和多组分系统的材料。该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））的固液界面，以及具有取向依赖相互作用的分子系统。大多数当前技术感兴趣的晶体，如半导体、金属和合金，都是从熔体中生长出来的，关于这种界面的微观结构、动力学和热力学的信息在晶体生长和均匀成核的研究中具有重要意义。在分子水平上更好地理解这种系统中的固液界面可以帮助生产这种技术上重要材料的更好的无缺陷单晶。

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.