Calcination of Lithium-Ion Battery Cathode Materials: Addressing Scale-Up Challenges using Multiscale Modeling Techniques

Rapid electrification of the automotive industry requires the synthesis of battery cathode materials at large scale, where the high temperature calcination is considered to be the most energy consuming and expensive process. Oxidation and lithiation of the transition metal cathode precursors occur at elevated temperatures (around 700°C – 1000°C) during the calcination process. The various physicochemical processes that occur during the calcination process can be summarized as dehydration, oxidation, lithiation, layering, and sintering induced grain growth. Transport of reactants, removal of reaction byproducts, and maintaining uniformity of temperature within the reaction zone, are of significant importance for successful scale-up of the calcination processes. A multiscale computational methodology is developed, where the kinetics of chemical reactions are extracted at the smaller length scale, and the mass and energy transport related issues are addressed at the larger length scale. Collaboration with in situ characterization using X-ray diffraction (XRD) techniques provide experimental data required for the model development activities. Atomistic simulations are conducted to extract further insights regarding the energetics of the evolution of different phases during the high temperature calcination process. Overall, the developed modeling capability is able to help with the optimization of calcination protocols during their scale up procedure.