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Abstract

The gradual reduction in both the charge and discharge voltage upon cycling in lithium batteries (aka voltage fade) is related to phase transformations in the cathode material. Therefore a better understanding of the phase transformation sequences occurring during cycling is important for improved performance of cathode materials. In this work we present a first-principles approach for modeling and analyzing phase relationships in multi-component systems. In particular, we will study the effect of delithiation on the phase evolution, phase stability, and variation of the chemical potentials for a selection of cathode materials based on Li-Mn-Ni oxides. The open circuit voltage will be estimated and discussed.