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.
@article{arxiv.2104.06113,
title = {Automatic diffusion path exploration for multivalent battery cathodes using geometrical descriptors},
author = {Felix T. Bölle and Arghya Bhowmik and Tejs Vegge and Juan Maria García Lastra and Ivano E. Castelli},
journal= {arXiv preprint arXiv:2104.06113},
year = {2021}
}