Calphad-based Phase Field Models

The emergence of advanced cathode materials for rechargeable lithium-ion battery technologies relies on the possibility on delivering high, stable, electrostatic potentials and large specific charge capacities. In practice, the charging and discharging of existing and candidate materials induces the nucleation and growth of material phases and the accumulation of mechanical stresses at microstructural defects, such as grain boundaries, pores, and surfaces. In this project by starting from a thermodynamically consistent basis, in agreement with experimentally measured data and published DFT results, we are developing an open source computational thermodynamic framework, Volta, to calculate the electrochemical properties in binary and pseudo-binary systems, including equilibrium and kinetic potentials, solubility limits, and charge capacity of each phase in real time. The developed fundamental information is used as a stepping stone to formulate phase field formulations that are consistent with the laws of thermodynamics and Maxwell’s equations.