Forschungszentrum Jülich GmbH, Institute for Energy Materials and Devices IMD-2, 52428 Jülich, Germany
By developing and applying multiscale modeling approaches from quantum mechanics (QM) to continuum, performance of novel materials for Li- and Na-ion batteries is predicted. A combination of electrostatic interaction (using a recently-developed software in our team), density functional theory (DFT) calculation, GW approximation, thermodynamics consideration, and finite element simulation is used to compute electro-chemo-mechanical properties of Li- and Na-based layered oxide cathode materials in a cell. Calculated magnetic moments on atoms using high-level QM calculations are applied to predict capacity of cathode materials. In addition, it is shown that how multiscale-modeling approaches can be used to simulate voltage as well as stability of these materials in contact with liquid and solid-state electrolytes. Finally, a combined theoretical/experimental work on design of high-performance cathode materials is presented.