Document Type
Article
Journal/Book Title/Conference
Modelling
Author ORCID Identifier
Arjun S. Kulathuvayal https://orcid.org/0000-0003-1752-6781
Yanqing Su https://orcid.org/0000-0003-0790-5905
Volume
6
Issue
3
Publisher
MDPI AG
Publication Date
8-23-2025
Journal Article Version
Version of Record
First Page
1
Last Page
22
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Abstract
The solid electrolyte interphase (SEI) is a passive layer, typically a few hundred angstroms thick, that forms on the electrode surface in the first few battery cycles when the electrode is in contact with the electrolyte in lithium-metal batteries. Composed of a combination of lithium salts and organic compounds, the SEI plays a critical role in battery performance, serving as a channel for Li-ion shuttling. Its structure typically comprises an inorganic component-rich sublayer near the electrode and an outer organic component-rich sublayer. Understanding heat transport through the SEI is crucial for improving battery pack safety, particularly since the Li-ion diffusion coefficient exhibits an exponential temperature dependence. This study employs first-principles calculations to investigate phonon-mediated temperature-dependent lattice thermal conductivity across the inorganic components of the SEI, including, LiF, Li2O, Li2 S, Li 2CO3 , and LiOH. This study is also extended to the dependence of the grain size on thermal conductivity, considering the mosaic-structured nature of the SEI.
Recommended Citation
Kulathuvayal, A.S.; Su, Y. Grain Size- and TemperatureDependent Phonon-Mediated Heat Transport in Solid Electrolyte Interphase: A First-Principles Study. Modelling 2025, 6, 89. https://doi.org/10.3390/modelling6030089