This month, some of our researchers gave talks at several conferences.
Dmitry Aksyonov presented in-house developed software Matsolver in the framework of conference “Russian engineer”, section “Digital materials science” (30th Oct. - 1st Nov.), which took place in Bauman Moscow State Technical University.
Matsolver is currently in the minimum viable product (MVP) stage of development. It offers comprehensive material modeling capabilities for materials engineers, including those with no prior modeling experience.
Dmitry Govorov attended the conference of young scientists "Quantum chemical calculations: structure and reactivity of organic and inorganic molecules", which was held in Ivanovo, Russia from 11th to 15th of November. He presented his work on "Investigation of the charge transfer mechanism in TMO-Li-enriched layered oxides". This research provided some insights into using different Hubbard U and E correlations in the LiMn1-xNixO2 system, as well as type of transitions between electronic states in this material.
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Right after ICME-2024, XXII Mendeleev congress took place at Sirius University in Sochi, Russia. As part of the conference, there was a symposium on "Actual problems of energy conversion for lithium electrochemical systems", which was attended by members of our research team.
- Dmitry Aksyonov gave an invited lecture “Atomistic modeling of interfaces and ionic transport in metal-ion batteries”;
- Anton Boev made an oral presentation “First-principles study of surface segregation in LiCoO₂”.
The rest of the team presented posters:
- Arseniy Burov with “Computational modeling of cooperative diffusion of Li+ ions in garnet-type structures using molecular dynamics with machine learning potentials”;
- Nikita Davydov with “Impact of high symmetry grain boundaries on transport and oxygen release in LiNiO2”;
- Maria Solovieva with “The study of defects interaction in disordered carbon anode materials”.
Also Andrey Geondzhian took part in the conference remotely with a presentation on the topic “Electronic structure of cathode materials: insights from theoretical spectroscopy”.
Book of abstracts can be downloaded at the following link (volume 4, p.228-310).
We had a very productive week, attending conference presentations and enjoying the warm southern weather by the Black Sea.
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From October 1st to 4th, our researchers participated in the School-conference of Young Scientists with International Participation "Ion Conductors: From Modeling to Experiment", held by Samara State Technical University. Two oral presentations were given by our group.
- Anton Boev presented "The effect of titanium segregation on surface defects and lithium migration in LiCoO2 in contact with an electrolyte: A first principles modeling study".
- Arseniy Burov gave a talk on "Simulation of Li+ charge transfer across a lithium metal / solid-state electrolyte interface using molecular dynamics and machine learning potentials".
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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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