Modeling The Growth Of Crystals From Solution Via High Performance Computing

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ABSTRACT CTS-9713044 Jeffrey Derby/U. Minn. This project will develop and apply novel theoretical models based on massively parallel finite elements techniques to describe the growth of single crystals from solution. The proposed models features a self-consistent coupling of three-dimensional, continuum transport analyses with detailed kinetic models for growth. This goal is significant, since there have been no prior rigorous models to describe three-dimensional effects representative of realistic growth systems. Subsequent application of this model will focus on several outstanding issues in solution crystal growth, including the determination of crystal growth rate and habit, the effects of hydrodynamics open facet stability, the modification of growth habit by transport effects, the dynamics of growth hillocks and spirals and related phenomena (such as the effects of anisotropic surface diffusion on spiral shape), the formation of step bunches, and the formation of liquid inclusions. He understanding gained from successful modeling of solution crystal growth systems will lead to better process operation and design, ultimately yielding better quality crystals at higher production rates and lower costs. These crystals have important current and future applications in advanced optical, magnetic, and electronic devices. In addition, the computational challenges of realistically modeling these systems are significant, and the continued development of algorithms for massively parallel supercomputing will be noteworthy in itself. This work will advance a scientifically important and technologically relevant research topic involving the NSF-identified priority areas of advanced materials, advanced research topic involving the NSF-identified priority areas of advanced materials. Advanced manufacturing, and high performance computing and communication. The proposed work focus on the growth of large, inorganic crystals from solution; however, the fundamental issues addressed here are also applicable to many other processes, including the hydrothermal and flux growth of crystals, liquid-phase epitaxy, and industrial crystallization (including protein crystals and other organic crystals). The results of this work, namely the powerful theoretical tools and the more complete understanding of the coupling of transport and kinetics during the growth of crystalline materials, will undoubtedly also impact these areas.