Automatic Migration Path Exploration for Multivalent Battery Cathodes using Geometrical Descriptors
نویسندگان
چکیده
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 been identified leading to data being scarcely available community. Here, we present systematic study, in framework Density Functional Theory, including estimation diffusion barrier 16 through employing Nudged Elastic Band (NEB) calculations. By introducing path finder algorithm based on idea Voronoi tessellations, show that an estimate transition state configuration can be extracted automatically prior running NEB-calculations. Using geometrical descriptors combination with principal component analysis it is possible further sub-group paths. This approach also extends which are not part making viable more efficiently explore crystal structures distinguishable characteristics.
منابع مشابه
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ژورنال
عنوان ژورنال: Batteries & supercaps
سال: 2021
ISSN: ['2566-6223']
DOI: https://doi.org/10.1002/batt.202100086