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research article

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Gustafsson, Hannes
•
Kozdra, Melania
•
Smit, Berend  
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December 19, 2023
Journal of Chemical Theory and Computation

We present an efficient method to compute diffusion coefficients of multiparticle 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 1 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 the density functional level of theory.

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Type
research article
DOI
10.1021/acs.jctc.3c01005
Web of Science ID

WOS:001139439000001

Author(s)
Gustafsson, Hannes
Kozdra, Melania
Smit, Berend  
Barthel, Senja
Mace, Amber
Date Issued

2023-12-19

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

20

Issue

1

Start page

18

End page

29

Subjects

Physical Sciences

•

Structure Database Icsd

•

Force-Field

•

Electrolytes

•

Batteries

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
FunderGrant Number

National Center of Competence in Research Materials? Revolution: Computational Design and Discovery of Novel Materials

2019-05366

Swedish Research Council

50098-1

Swedish Energy Agency

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Available on Infoscience
February 20, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/204904
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