Density Functional Theory and Phase Field Simulations

Material and battery modeling is important to develop understanding and relate fundamental material atomic and mesoscopic scale properties to the macroscopic battery performance. On the atomic scale material modeling supports the development of new materials, as optimal materials can be designed before going through the investment of synthesizing. With complete battery models, electrode morphologies can be designed to deliver optimal battery performance. 

Within the Storage of Electrochemical Energy (SEE) group we use Density Functional Theory (atomic scale) to extend the understanding of battery materials and to design new materials, both in terms of their energetics and kinetics. In collaboration with MIT (prof. M.Z. Bazant) we develop phase field models (atomic to mesocale) which allow to model the thermodynamic and kinetic behavior of electrode particles and complete electrodes, which provides fundamental understanding on all relevant length scales. The interaction of this calculational approach with the experimental work in the SEE group brings forward large mutual advantages. The experimental work drives the development of new battery models, and the models will create the indispensable understanding of the interplay of all relevant battery processes.

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