This award is a collaboration between the Division of Materials Research and the Division of Civil, Mechanical, and Manufacturing Innovation. It supports computational research and education that includes developing computer simulation tools and applying them to advance understanding of battery electrode material performance. Material failures are serious roadblocks to the development of high performance energy storage materials, which are vital to many applications, such as electric cars and delivering renewable energy. The PI aims to use computers to simulate the chemistry and mechanics of candidate electrode materials in a lithium-ion battery. The PI will investigate proposed high-performance electrode materials, particularly one made of copper coated silicon on a scaffold made of carbon. The simulations will show how charging and discharging cycles affect the failure of the electrode material. The research activities will not only advance the scientific knowledge on the material structure changes and the dynamics of lithium ions of silicon-based electrode composites, but also will provide a Mutliscale Modeling Toolbox that describes physics and chemistry that spans from processes on the scale of atoms to macroscopic scales. The computational toolbox can be extended to systems beyond silicon and lithium technology such as newly developed magnesium and lithium air batteries. This approach has impact on enhancing the performance of energy storage materials. This project also supports educational activities that will employ the latest methods of emerging media to recruit and retain underrepresented students and women to engineering through professional programs at Rice University, and provide outreach to local high school teachers in Houston to help enrich the science content and to introduce pedagogical methods with lesson plans to nurture future generations.
This award is a collaboration between the Division of Materials Research and the Division of Civil, Mechanical, and Manufacturing Innovation. It supports computational research and education to develop a reactive molecular-dynamics-based multiscale simulation framework that enables the application of fundamental material science to tackle the pressing global needs for high performance energy storage materials. These needs include high capacity, rate, and cycle life rechargeable batteries. The overarching goal is to study how the intrinsic coupling between mechanics and electrochemistry during cycling impact the failure and performance of silicon-based electrode composites of lithium-ion batteries. Copper coated silicon deposited onto a 3D carbon scaffold will be a focus of this modeling effort. A novel computational protocol will be developed to enable understanding of the synergistic behavior of material characteristics and atomistic processes across multiple length scales and how it affects the performance of silicon-based electrodes. The proposed electrode composite will provide a 3D template, which exhibits improved service life and performance as well as lightweight and multifunctional features. The key hypotheses of this project are: 1) there exists two or more phase boundaries in the composite silicon electrodes that co-evolve, influence each other, and trigger defects and mismatched strains, and 2) a memory effect in the topology of the active material controls the system to retrace a similar electrochemical pathway during cycling, leading to voltage hysteresis. By sequentially monitoring relithiation and delithiation processes, the PI aims to unravel a series of complicated dynamic atomistic mechanisms at unprecedented length scales, including aggregation and segregation pathways of residual silicon topology, and formation of voltage hysteresis. The work is aimed to provide fundamental insights and to introducing new design concepts and principles for de novo computational-driven fabrication of lightweight and high performance rechargeable batteries, which may lead to a new line of research.
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
