Modeling The Growth Of Crystals From Solution Via High Performance Computing

Jeffrey Derby/U。明尼苏达州。该项目将开发和应用基于大规模并行有限元技术的新颖理论模型来描述溶液中单晶的生长。所提出的模型的特点是三维连续输运分析与详细的生长动力学模型的自洽耦合。这个目标是重要的，因为之前还没有严格的模型来描述代表现实生长系统的三维效果。该模型的后续应用将集中在溶液晶体生长的几个突出问题上，包括晶体生长速率和生长习惯的确定、流体力学开面稳定性的影响、输运效应对生长习惯的改变、生长丘和螺旋的动力学及相关现象（如各向异性表面扩散对螺旋形状的影响）、台阶束的形成以及液体包裹体的形成。从溶液晶体生长系统的成功建模中获得的理解将导致更好的工艺操作和设计，最终以更高的生产率和更低的成本产生更高质量的晶体。这些晶体在先进的光学、磁性和电子设备中具有重要的当前和未来应用。此外，对这些系统进行实际建模的计算挑战是重大的，大规模并行超级计算算法的持续发展本身将值得注意。这项工作将推进一个科学上重要和技术上相关的研究课题，涉及美国国家科学基金会确定的先进材料优先领域，涉及美国国家科学基金会确定的先进材料优先领域的先进研究课题。先进制造，高性能计算和通信。提出的工作重点是在溶液中生长大型无机晶体；然而，这里讨论的基本问题也适用于许多其他工艺，包括晶体的热液和通量生长，液相外延和工业结晶（包括蛋白质晶体和其他有机晶体）。这项工作的结果，即强大的理论工具和对晶体材料生长过程中输运和动力学耦合的更完整的理解，无疑也将影响这些领域。

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.