Modeling and simulation of materials
Payam Kaghazchi
Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research:
Materials Synthesis and Processing (IEK-1), Jülich, Germany
In this talk, first-principles based approaches for modeling and simulation of energy
materials are presented. It is shown how density functional theory (DFT) calculation
can predict redox mechanism in Li- and Na-based cathode materials. Afterwards,
examples for application of the ab initio thermodynamics methods to predict surface
structure on the atomic scale (e.g. Ni-rich NCA) and microparticle shape (Li2S) of
cathode materials will be presented. Combining ab initio thermodynamics, molecular
dynamics, and kinetics, Ionic and electronic conductivity of cathode materials can also
be computed. A multiscale modeling approach to simulate and understand
microcracking of Ni-rich cathodes during cycling will then be introduced. Finally, recent
theoretical methods to simulate Raman spectra to understand staging mechanism in
Al batteries will be presented.