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

Autor: Christoph Scheurer, Simon Anniés, Dario Mauth, Christiane Rahe, Chiara Panosetti, Maria Voronenko

Publikováno v: Materials
Volume 14
Issue 21
Materials, Vol 14, Iss 6633, p 6633 (2021)
Materials 14(21), 6633 (2021). doi:10.3390/ma14216633 special issue: "Special Issue "Multiscale Modeling of Energy Materials" / Special Issue Editors: Dr. Hossein Mirhossein, Guest Editor; Prof. Dr. Thomas D. Kühne, Guest Editor"

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 consist

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