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research article

High-throughput computational screening for solid-state Li-ion conductors

Kahle, Leonid  
•
Marcolongo, Aris  
•
Marzari, Nicola  
March 1, 2020
Energy & Environmental Science

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 1400 unique Li-containing materials, of which similar to 900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The similar to 130 most promising candidates are studied with full first-principles molecular dynamics, including an estimate of the activation barrier for the most diffusive structures. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.

  • Details
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Type
research article
DOI
10.1039/c9ee02457c
Web of Science ID

WOS:000524490200012

Author(s)
Kahle, Leonid  
Marcolongo, Aris  
Marzari, Nicola  
Date Issued

2020-03-01

Publisher

ROYAL SOC CHEMISTRY

Published in
Energy & Environmental Science
Volume

13

Issue

3

Start page

928

End page

948

Subjects

Chemistry, Multidisciplinary

•

Energy & Fuels

•

Engineering, Chemical

•

Environmental Sciences

•

Chemistry

•

Engineering

•

Environmental Sciences & Ecology

•

molecular-dynamics simulations

•

structure database icsd

•

crystal-structure

•

superionic conductor

•

hydrothermal synthesis

•

phase-transition

•

high-temperature

•

diffusion mechanisms

•

electronic-structure

•

vibrational-spectra

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
April 23, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/168323
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