Tobias Binninger¹, Aris Marcolongo^1*, 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

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.

Materials Cloud sections using this data

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.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

MARVEL/Inc1 Solid state electrolytes Electrochemical stability