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  4. High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases
 
research article

High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

Materzanini, Giuliana  
•
Kahle, Leonid  
•
Marcolongo, Aris  
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March 22, 2021
Physical Review Materials

We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics in the canonical and isobaric-isothermal ensembles, finding first that tetragonal LGPO is dynamically stable, albeit 0.04 Ha/f.u. above LISICON LGPO. The calculated activation energy for Li-ion diffusion is 0.22 eV, well below the value calculated for LISICON LGPO (0.34 eV), and similar to those for thio-LISICON (0.23 eV) and tetragonal LGPS (0.18 eV). These results indicate that hypothetical tetragonal LGPO, although less stable than its orthorhombic allotrope, shows a room-temperature conductivity comparable to LGPS, and, if synthesized, could make a very attractive Li-ion conductor.

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Type
research article
DOI
10.1103/PhysRevMaterials.5.035408
Web of Science ID

WOS:000655930600004

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

2021-03-22

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Materials
Volume

5

Issue

3

Article Number

035408

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

positive-electrode materials

•

electrical energy-storage

•

solid-state batteries

•

molecular-dynamics

•

crystal-structure

•

thio-lisicon

•

electrochemical properties

•

chemical-stability

•

electrode/electrolyte interface

•

glass electrolytes

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
June 19, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/178954
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