CAREER: Integrated Research and Education Program in Three-Dimensional Materials Science and Visualization

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TECHNICAL SUMMARY:This CAREER award supports integrated computational research and education that focuses on correlations between microstructures and properties relevant to electrochemical storage. Materials for electrochemical systems are highly complex composites because they must perform multiple functions such as facilitating transport of different species and providing sites for chemical reactions. The study is challenging due to the coupling of very different physics -- electrochemistry, transport and microstructure. The problem is fundamentally 3D; that is, 2D studies cannot capture the underlying connectivity that determines the properties and performance of these materials.The project is interdisciplinary, with elements from computer science and mathematics that enable large-scale simulations and visualizations, as well as elements of materials science and physics that provide proper models and scientific insights.At the core of the approach is the integration of 3D and Virtual Reality visualization methods with 3D materials science. The project will utilize the Virtual Reality CAVE (Cave Automatic Virtual Reality Environment) at the University of Michigan. Both visualization and simulations will involve development and application of cyberinfrastructure.The education component focuses on outreach to children at the elementary through junior high school level at predominantly minority public schools will involve 3D visualization and animation in order to foster interest and understanding in materials science. Teaching activities will involve active learning of math and computations within materials science and engineering curriculum. Evaluation of the outreach and teaching programs will be performed and analyzed under the guidance of the Center for Research on Learning and Teaching at the University of Michigan. The tools, educational materials, and experience will use materials research community cyberinfrastructure to reach a broad audience throughout the world.NON-TECHNICAL SUMMARY:This CAREER award supports integrated computational research and education on the properties of materials that have applications or potential applications to electrochemical storage. The research will focus on how properties derive from the structure of the material on length scales longer than the atomic length scale but shorter than macroscopic length scales. Structure on this scale is known as microstructure. The research will combine methods from computer science and mathematics that enable large-scale simulations and visualizations, as well as methods of materials science and physics that provide proper models and scientific insights. The combination of three-dimensional (3D) reconstructions of microstructures and computational materials science is a powerful tool that provides insight into materials processing and properties. However, this emerging field faces a major challenge in the analysis and interpretation of of generally complicated 3D microstructures. The research will address fundamental questions regarding the coupling between microstructures and electrochemistry, and will provide insights into 3D microstructures of batteries and other electrochemical components that have been optimized for performance and resistance to degradation. The scientific findings are expected to have impact on future battery technologies, as well as contributing to the more general understanding of the relationship between microstructure and materials properties. Computational tools developed to interpret complex sets of data may facilitate scientific research within the broader materials-research community and beyond. This award contributes both to the use of computation for scientific discovery and to the cyberinfrastructure of the materials research community.The education component focuses on outreach to children at the elementary through junior high school level at predominantly minority public schools will involve 3D visualization and animation in order to foster interest and understanding in materials science. Teaching activities will involve active learning of math and computations within materials science and engineering curriculum. Evaluation of the outreach and teaching programs will be performed and analyzed under the guidance of the Center for Research on Learning and Teaching at the University of Michigan. The tools, educational materials, and experience will use materials research community cyberinfrastructure to reach a broad audience throughout the world.