Modeling Solution Crystal Growth Processes: Toward Three- Dimensional, Transient Simulations on Massively Parallel Supercomputers

大，单晶的严格质量是需要的 制造先进的光学、磁性和电子 设备，这些晶体的生长是最重要的 现代材料加工中的难题。 的 在一个晶体中， 器件由晶体结构或成分决定。 通常，这些特征在生长过程中受到影响， 通过将分子尺度的生长 宏观运输过程。 长期 晶体生长建模的目标是了解 影响晶体质量的机制 与此相关的长度和时间尺度的层次结构 分子尺度和宏观尺度的过程。 这项研究的直接目标是开发工具， 了解运输的相互作用 现象，晶体生长动力学和晶体学， 溶液晶体生长过程。 的真实感建模 流体流动、传质和晶体生长习性 这些系统在过去是不可能的， 这三个极端的计算挑战- 三维的、时间依赖的系统。 然而，未来 几代大规模并行超级计算机承诺， 提供性能（在速度和内存方面）， 这样的计算是可行的。 主要研究者将开发、测试和应用新的 用于模拟溶液晶体生长系统的算法。 这 工作将特别强调算法适当 大规模并行超级计算机。 这样做的好处 工作承诺是巨大的，无论是在发展 这种类型的超级计算机的适当算法， 他们的应用，以了解复杂的 溶液生长系统

Large, single crystals of exacting quality are needed for the fabrication of advanced optical, magnetic, and electronic devices, and the growth of these crystals is one of the most difficult challenges in modern materials processing. The properties responsible for the performance of a crystal in a device are determined by crystalline structure or composition. Often, these characteristics are affected during the growth of the crystal by processes which link molecularscale growth processes with macroscopic transport processes. A long-term goal in crystal growth modeling is to understand the mechanisms which influence crystal quality through the hierarchy of length and time scales relevant to these molecular-scale and macroscale processes. The immediate goal of this research is to develop the tools necessary to understand the interactions of transport phenomena, crystal growth kinetics, and crystallography in solution crystal growth processes. The realistic modeling of fluid flow, and mass transfer, and crystal growth habit in these systems has not been possible in the past due to the extreme computational challenges posed by these truly three- dimensional, time-dependent systems. However, the coming generations of massively parallel supercomputers promise to deliver the performance (in terms of speed and memory) to make such computations viable. The principal investigator will develop, test, and apply new algorithms for modeling solution crystal growth systems. This work will place particular emphasis on algorithms appropriate for massively parallel supercomputers. The benefits of this work promise to be enormous, both in the development of appropriate algorithms for this type of supercomputer and in their application to understanding the complexities of solution growth systems.