Thermodynamic modeling and simulations for Lithium-ion batteries and their materials

Binary and ternary compounds in Li-Mn-O and Li-Cu-O systems are electrode materials for
lithium-ion batteries which are based on intercalation and conversion mechanisms, respectively.
Thermodynamic models and descriptions of the ternary systems can be used to calculate the
reversible open circuit voltages of electrochemical (half) cells based on electrode materials such
as LiMn₂O₄, Li₂MnO₃, CuO and Cu₂O. Our experimentally determined thermochemical and
thermodynamic data were used as key input data for CALPHAD-type system optimizations. We
used ab-initio results and different types of experimental data simultaneously for model
parameter determination. Enthalpy and chemical potential data, heat capacities, and phase
diagram information were used as input. Based on such data and on crystallographic information,
consistent and compatible analytical descriptions of the Gibbs free energies for all active
(ceramic) phases in the materials systems were developed. The thermodynamics and phase
diagrams of the ternary systems and coulometric titration curves for various electrochemical
cells were calculated and compared with experimental information. ... mehrThe thermodynamic dataset
and more thermophysical data were used for a combined electrochemical-thermal modeling and
simulation. The temperature behavior and heat effects during the cycling of Lithium-ion
batteries were simulated by using proper software packages like Matlab / Simulink and Comsol
Multiphysics (Battery Module), respectively.