ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Modeling the structural stability during delithiation in Li-Mn-Ni oxides from first-principles

Date: 16.03.2015
Place: DPG Spring Meeting 2015, Berlin, Germany

Jan-Michael Albina
Anika Marusczyk
Thomas Hammerschmidt
Ralf Drautz

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.

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