Our group’s new project “Improving the stability and ionic conductivity of all-solid-state batteries interfaces: computational modeling and experimental validation” is supported by Russian Science Foundation (project No. 24-73-10204). More information about the project can be found at Current projects page and RSF website.
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From July 1st to 5th, the XI National Crystal Chemistry Conference was held in Nalchik, and our scientific group's researchers attended the conference (https://conferences.icp.ac.ru/NCCC2024/news.php).
Dmitry Aksyonov delivered a talk "Atomistic Modeling of Crystal Defects in Metal-Ion Battery Materials".
The rest of the team presented posters, including:
- Anton Boev with "Reasons for the Surface Segregation of Metal Dopants in LiCoO₂: Modeling from First Principles"
- Andrey Geondzhian with "Electronic and Crystal Structure of LiNiO₂"
- Dmitry Govorov with "Electronic Structure of Lithium Enriched Layered Oxides with Oxidized Anionic Sublattice".
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We cordially invite you to participate in
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Origin of surface segregation in LiCoO2: A DFT+U study
A Boev, M Arsentev, S Fedotov, A Abakumov, D Aksyonov
To explain the behavior of commercially important doping elements, such as Mg, Al, Ti, V, Cr, Mn, Fe, and Ni, we performed a DFT study of their segregation at the (104) low-energy surface of LiCoO2. By careful control of local oxidation states and magnetic moments of surface atoms, we find their most stable configurations. We discover that all elements, except Al and Cr, are prone to segregation that is primarily driven by the surface energies' difference between the host and solute lattices, which is explained through crystal-field stabilization energies. An additional contribution to segregation is caused by the elastic energy penalty to the ionic size mismatch effect. Finally, we rationalize the available experimental results and provide several predictions of highly segregating and nonsegregating dopants.
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On April 18th two of our bachelor students participated at the XVI International Scientific and Practical Conference Education and Science for Sustainable Development at section «Materials for energy production, conversion and storage». Marina Titarenko gave her talk on "Designing Fluorinated Electrolytes for Lithium-Metal Batteries". Nurlan Zhanabayev delivered a presentation titled "Computational Study of Point Defects in Metallic Lithium: Implementation of Solid-State Lithium-Ion Batteries".
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