By combining density functional theory (DFT) calculation, thermodynamics
consideration, and finite element simulation, impact of doping and substitution on electrochemo-
mechanical properties of Li- and Na-based cathodes is studied. It is shown that
calculation of magnetic moment using DFT with hybrid exchange-correlation functionals
can help us to understand the redox mechanism of active materials. Application of this
approach to layered oxide materials is presented [1]. Besides oxidation state of ions,
cation migration, and lattice parameters change with charge/discharge are predicted.
Moreover, relation between composition, oxygen and transition metal redox, phase
transition, and cation migration is discussed. In addition, it is shown that how a
multiscale-modeling approach can be used to model microstructures and simulate
microcracking of layered oxide materials over cycling [2].