ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Defects in cathode materials for Li-ion batteries

Lithium ion battery materials undergo significant volume change during charging and discharging, which, dependent on the material, is connected to a change of the crystallographic structure. This causes mechanical fatigue which deteriorates the performance of the batteries. This project aims to identify the role of defects and structural transformations on the performance of cathode materials for Li-ion batteries by carrying out high-throughput density-functional theory calculations.

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