Dec. 7, 2023 - Peichen Zhong: Advancing simulation and learning for complex energy materials

The pursuit of carbon neutrality has become a global imperative in the face of climate change, driving the transition to renewable energy sources and the widespread adoption of electric vehicles. Designing new cathode materials for energy storage is one promising avenue. Modern battery materials such as disordered rocksalt cathodes (DRX) can contain many elements with substantial site disorder. The application of commonly used ab-initio calculations is challenged by the combinatorial increase in configurational degrees of freedom as the number of species grows. In the presentation, I will introduce several computational techniques in materials science, including Monte Carlo simulations with sparse lattice models, charge-informed machine learning interatomic potentials, and the universal electrochemical model learned from experiments. Throughout, I will demonstrate how to integrate these techniques to understand the thermodynamic and kinetic properties of the multicomponent complex oxides for the design of next-generation Li-ion battery cathode materials.