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

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.