Collaborative Research: Joint utilization of experimental and theoretical information: a new paradigm for modeling complex materials

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NONTECHNICAL SUMMARYThis award is made on a collaborative proposal and supports computational and theoretical research and education on novel complex materials for which the arrangement of atoms cannot be described by regular spatially periodic patterns typical of a crystalline material. These non-crystalline materials have complicated atomic-scale structures and are part of everyday life. They are important for the development of new devices, corrosion-resistant coatings, artificial bone, and other advanced materials. Conventional computational modeling approaches involve a simulation process that leads to a computer model which is then compared to experiment. In contrast, the research team aims to build known experimental or other information into the process of the simulation itself through a new approach with a basis in information theory. The research contributes new methods and computational tools for materials modeling and the discovery of new materials.This project includes a science, technology, engineering, and mathematics outreach program focused on the southern Mississippi region. It involves the participation of minority students at the high school and college level, and the development of a tutorial program for gifted undergraduates at the University of Southern Mississippi. The program will build on the experiences of the entire team. This award also contributes to the development of a computational materials program with a focus on complex materials. The PIs aim to create a broader collaborative program on materials computation that builds on the strengths of neighboring universities and serves the southern Mississippi region. The research will involve international collaborations with the University of Cambridge, and provide international research experience to students supported under the award.TECHNICAL SUMMARYThis award is made on a collaborative proposal and supports theoretical research and computational modeling of complex amorphous materials and educational outreach. The research team aims to develop a new approach to the modeling of complex non-crystalline materials that incorporates experimental information through an appropriate total-energy functional that jointly satisfies both theory and experimental data. The determination of structure of complex amorphous solids is posed as an inverse or hybrid problem. The problem is mapped onto a multi-objective non-convex optimization program. The team will utilize recently developed bio-inspired global optimization techniques to address the problem. An integration of theory and experiments will be achieved by developing a mathematical framework to enable the search for structural solutions in an augmented solution space consisting of a direct product of the configurational space of a suitable total-energy functional and the solution space spanned by a set of input experimental data. The resulting experimentally constrained molecular/atomic relaxation approach will be applied to several problems in amorphous materials ranging from superionic conduction in solid glassy-electrolytes and modeling large-scale inhomogeneities in amorphous solids to the structural and dynamical properties of few representative metallic and bulk metallic glasses at the intermediate length scale. In particular, the superionic conduction in solid glassy-oxides will be reviewed in light of the new hybrid models by incorporating structural information at the intermediate length scale from experiments, which is of direct significance in developing durable solid-state batteries, smart sensors, and portable, fuel cells.This project includes a science, technology, engineering, and mathematics outreach program focused on the southern Mississippi region. It involves the participation of minority students at the high school and college level, and the development of a tutorial program for gifted undergraduates at the University of Southern Mississippi. The program will build on the experiences of the entire team. This award also contributes to the development of a computational materials program with a focus on complex materials. The PIs aim to create a broader collaborative program on materials computation that builds on the strengths of neighboring universities and serves the southern Mississippi region. The research will involve international collaborations with the University of Cambridge, and provide international research experience to students supported under the award.