Ab initio modelling of electrode material properties

Abstract

We discuss elastic and thermodynamic aspects of LiCoO2 in the context of fracture propagation and hot spot formation. Approaching the problem via ab initio modelling, we can access the delithiated states which is difficult experimentally. Application of density functional theory in the quasi-harmonic approximation provides good agreement in the range of experimentally available data for isobaric heat capacities, suggesting to complement thermodynamic databases required for the modelling of heat flows. The results for the mechanical characteristics suggest a brittle-to-ductile transition with varying lithium contents and crack orientations perpendicular to the basal plane, as indicated by the obtained elastic tensors experimentally.