This book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, prediction, and design of high-performance battery materials. Rechargeable batteries have become one of the most important technologies supporting the global transition from fossil fuels to renewable energy sources. Aided by the growth of high-performance computing and machine learning technologies, computational methods are being applied to design the battery materials of the future and pave the way to a more sustainable energy economy. In this contributed collection, leading battery material researchers from across the globe share their methods, insights, and expert knowledge in the application of computational methods for battery material design and interpretation. With chapters featuring an array of computational techniques applied to model the relevant properties of cathodes, anodes, and electrolytes, this book provides the ideal starting point for any researcher looking to integrate computational tools in the development of next-generation battery materials and processes.

Computer models are helping to accelerate the design and validation of next generation batteries and provide valuable insights not possible through experimental testing alone. Validated 3-D physics-based models exist for predicting electrochemical performance, thermal and mechanical response of cells and packs under normal and abuse scenarios. The talk describes present efforts to make the models better suited for engineering design, including improving their computation speed, developing faster processes for model parameter identification including under aging, and predicting the performance of a proposed electrode material recipe a priori using microstructure models.

Presenting the fundamentals, key multiscale methods, and case studies for computational design of engineering materials.

This report describes a computational Structure-Battery Design Tool (SBDT) developed at the Naval Research Laboratory for analyzing the mechanical and electrical performance of multifunctional structure-battery materials configured in prismatic beam geometries. SBDT is implemented in Excel spreadsheet form and is capable of analyzing composite designs with several cross-section geometries including circular-annular rectangular-annular, arbitrary-box, and multilayers. Instructions for using the SBDT and an overview of the calculations performed therein are included below.

The field of solid state ionics is multidisciplinary in nature. Chemists, physicists, electrochimists, and engineers all are involved in the research and development of materials, techniques, and theoretical approaches. This science is one of the great triumphs of the second part of the 20th century. For nearly a century, development of materials for solid-state ionic technology has been restricted. During the last two decades there have been remarkable advances: more materials were discovered, modem technologies were used for characterization and optimization of ionic conduction in solids, trial and error approaches were deserted for defined predictions. During the same period fundamental theories for ion conduction in solids appeared. The large explosion of solid-state ionic material science may be considered to be due to two other influences. The first aspect is related to economy and connected with energy production, storage, and utilization. There are basic problems in industrialized countries from the economical, environmental, political, and technological points of view. The possibility of storing a large amount of utilizable energy in a comparatively small volume would make a number of non-conventional intermittent energy sources of practical convenience and cost. The second aspect is related to huge increase in international relationships between researchers and exchanges of results make considerable progress between scientists; one find many institutes joined in common search programs such as the material science networks organized by EEC in the European countries.