Predicting ion diffusion from the shape of potential energy landscapes, Materials Chemistry, ChemRxiv
By A Mystery Man Writer
Description
We present an efficient method to compute diffusion coefficients of multi-particle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion in crystalline inorganic solids, predicting Li-ion diffusion coefficients within one order of magnitude of molecular dynamics simulations at the same level of theory while being several orders of magnitude faster. The speed and transferability of our workflow make it well suited for extensive and efficient screening studies of crystalline solid-state ion conductor candidates and promise to serve as a platform for diffusion prediction even up to density functional level of theory.
Energy landscapes of perfect and defective solids: from structure
OpenKIM · SNAP ZuoChenLi 2019 Mo MO_014123846623_000 MO_014123846623 · Interatomic Potentials and Force Fields
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Revolutionizing the structural design and determination of
/cms/10.1021/acs.chemrev.1c00981/asset
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Predicting ion diffusion from the shape of potential energy
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