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MM: Fachverband Metall- und Materialphysik

MM 10: Functional materials II: Battery Materials

MM 10.2: Talk

Monday, March 16, 2015, 12:00–12:15, TC 010

Modeling the structural stability during delithiation in Li-Mn-Ni oxides from first-principles — •Jan-Michael Albina, Anika Marusczyk, Thomas Hammerschmidt, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germany

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.