Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

Authors: Tobias Binninger1, Aris Marcolongo1*, Matthieu Mottet1, Valéry Weber1, Teodoro Laino1

  1. Cognitive Computing and Computational Sciences Department, IBM Research – Zurich, Saumerstrasse 4, CH-8803 Ruschlikon, Switzerland
  • Corresponding author email: aris.marcolongo@gmail.com

DOI10.24435/materialscloud:2019.0070/v1 (version v1, submitted on 25 October 2019)

How to cite this entry

Tobias Binninger, Aris Marcolongo, Matthieu Mottet, Valéry Weber, Teodoro Laino, Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0070/v1.

Description

Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) in comparison to their conventional counterparts utilizing liquid electrolyte. To unfold the full potential of ASSBs, SSE materials are desirable that are stable in contact with both the low and the high potential electrode. The electrochemical stability window is conveniently used to assess the SSE--electrode interface stability. In the present work, we review the most important methods to compute the SSE stability window. We find that the stoichiometry stability method represents a bridge between HOMO--LUMO method and phase stability method (grand canonical phase diagram). We further provide implementations of these methods for SSE material screening and we compare their results for the relevant Li- and Na-SSE materials LGPS, LIPON, LLZO, LLTO, LATP, LISICON, and NASICON.

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Files

File name Size Description
README_hyb.txt
MD5MD5: 3808649c871a85feb2ebe4503480b18b
842 Bytes
hybrid_calculations.tar.gz
MD5MD5: bb93254d4f63bc28ea385219cb83df54
10.1 MiB Reference to hybrid calculations, with associated README_hyb.txt
README_phase_stability.txt
MD5MD5: ddf5f5bfe0f982ae831f5189afd08702
1.0 KiB
phase_stability.tar.gz
MD5MD5: d2e37aad81b4cd72afd2b37eb653a0be
21.6 KiB Json files containing data computed for the phase stability method, with associated README_phase_stability.txt

License

Files and data are licensed under the terms of the following license: Materials Cloud non-exclusive license to distribute v1.0.

External references

Preprint (Preprint where the data is discussed)
T.Binninger, A. Marcolongo, M. Mottet, V. Weber, T.Laino, arXiv:1901.02251

Keywords

Solid state electrolytes MARVEL/Inc1 Electrochemical stability

Version history

25 October 2019 [This version]