Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
- Cognitive Computing and Computational Sciences Department, IBM Research – Zurich, Saumerstrasse 4, CH-8803 Ruschlikon, Switzerland
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.
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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|10.1 MiB||Reference to hybrid calculations, with associated README_hyb.txt|
|21.6 KiB||Json files containing data computed for the phase stability method, with associated README_phase_stability.txt|
25 October 2019 [This version]