Predicting ion diffusion from the shape of potential energy landscapes, Materials Chemistry, ChemRxiv

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.

OpenKIM · SNAP ThompsonSwilerTrott 2015 Ta MO_359768485367_000 MO_359768485367 · Interatomic Potentials and Force Fields

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York Lab

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Hibbitts Group Publications

OpenKIM · SNAP ZuoChenLi 2019 Si MO_869330304805_000 MO_869330304805 · Interatomic Potentials and Force Fields

ACS Symposium Series (ACS Publications)

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