Ab-initio random structure searching for low-cost cathode materials in Li-ion batteries

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Materials Science

Ab-initio random structure searching for low-cost cathode materials in Li-ion batteries

Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching

We demonstrate that ab-initio random structure searching (airss), a first-principles structure prediction methods that doesnot rely on any pre-existing data, can locate low energy structures of complex cathode materials efficiently based only on chemical composition.

We use airss to explore three fe-containing polyanion compounds as low-cost cathodes, predicting a range of redox-active phases that have yet to be experimentally synthesized, demonstrating the suitability of airss as a tool for accelerating the discovery of novel cathode materials.

Authors

Bonan Zhu, Ziheng Lu, Chris J. Pickard, David O. Scanlon

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