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arXiv · 2104.06113

Automatic diffusion path exploration for multivalent battery cathodes using geometrical descriptors

Felix T. Bölle·Arghya Bhowmik·Tejs Vegge·Juan Maria García Lastra·Ivano E. Castelli
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Abstract

Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to data only being scarcely available to the community. Here, we present a systematic study, in the framework of Density Functional Theory, including the estimation of the diffusion barrier for 16 materials through employing Nudged Elastic Band (NEB) calculations. By introducing a path finder algorithm based on the idea of Voronoi tessellations, we show that an estimate of the transition state configuration can be extracted automatically prior to running NEB-calculations. Using geometrical descriptors in combination with a principal component analysis it is possible to further sub-group the diffusion paths. This approach also extends to materials which are not part of the study, making it a viable approach to more efficiently explore crystal structures with distinguishable diffusion characteristics.

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Felix T. Bölle, Arghya Bhowmik, Tejs Vegge, Juan Maria García Lastra, Ivano E. Castelli. 2021-04-13. Automatic diffusion path exploration for multivalent battery cathodes using geometrical descriptors. https://doi.org/10.1002/batt.202100086

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