Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential

Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential

Lithium-graphite intercalation compounds (Li-GICs) are the most popular anode material for modern lithium-ion batteries and have been subject to numerous studies—both experimental and theoretical. However, the system is still far from being consistently understood in detail across the full range of...

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Bibliographic Details
Main Authors: Simon Anniés, Chiara Panosetti, Maria Voronenko, Dario Mauth, Christiane Rahe, Christoph Scheurer
Format: Article
Language:English
Published: MDPI AG 2021-11-01
Series:Materials
Subjects:
lithium-ion batteries
DFTB
Li-GIC
graphite
intercalation
multiscale modeling
Online Access:https://www.mdpi.com/1996-1944/14/21/6633

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https://www.mdpi.com/1996-1944/14/21/6633

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