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

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 authors emails: aris.marcolongo@gmail.com
DOI10.24435/materialscloud:2019.0070/v1 [version v1]

Publication date: Oct 25, 2019

How to cite this record

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 2019.0070/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0070/v1


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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File name Size Description
842 Bytes
10.1 MiB Reference to hybrid calculations, with associated README_hyb.txt
1.0 KiB
21.6 KiB Json files containing data computed for the phase stability method, with associated README_phase_stability.txt


Files and data are licensed under the terms of the following license: Materials Cloud non-exclusive license to distribute v1.0.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

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


MARVEL/Inc1 Solid state electrolytes Electrochemical stability

Version history:

2019.0070/v1 (version v1) [This version] Oct 25, 2019 DOI10.24435/materialscloud:2019.0070/v1