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research article

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Sjolin, Benjamin H. H.
•
Jorgensen, Peter B. B.
•
Fedrigucci, Andrea  
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April 27, 2023
Batteries & Supercaps

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes for all-solid state batteries. The workflow is based on the calculation of thermodynamic and kinetic properties, including phase and electrochemical stability, semiconducting behavior, and ionic diffusivity. To accelerate calculation of the kinetic properties, we use a surrogate model to predict the transition state structure during ionic diffusion. This reduces the calculation cost by more than one order of magnitude while keeping the mean error within 73 meV of the more accurate nudged elastic band method. This method identifies 14 materials that agree with the experimentally reported results as some of the best solid state electrolytes. Moreover, this approach is general and chemistry neutral, so can be applied to other battery chemistries and crystal prototypes.

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Type
research article
DOI
10.1002/batt.202300041
Web of Science ID

WOS:000977789400001

Author(s)
Sjolin, Benjamin H. H.
Jorgensen, Peter B. B.
Fedrigucci, Andrea  
Vegge, Tejs
Bhowmik, Arghya
Castelli, Ivano E. E.
Date Issued

2023-04-27

Publisher

WILEY-V C H VERLAG GMBH

Published in
Batteries & Supercaps
Subjects

Electrochemistry

•

Materials Science, Multidisciplinary

•

Materials Science

•

antiperovskites

•

density functional calculations

•

high-throughput screening

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solid state electrolytes

•

surrogate model

•

ionic-conductivity

•

phase-stability

•

li

•

conductors

•

na

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
May 22, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/197720
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