From 15^th to 19^th of November, the IX^th International School-Conference of Young Scientists "Synthesis of Electrode Materials" was held at Skoltech. Our team participated in the conference as organizers of the computational track "Guiding Synthesis by Materials Modeling".

During the conference, Dmitry Aksyonov gave a lecture titled "Atomistic Modeling for Guiding Synthesis of Materials". In his lecture, Dmitry introduced materials modeling, overviewed the methods and scales used, and then demonstrated an example case of modeling processes in co-precipitation synthesis. He also provided a review of DFT atomistic modeling and its basics.

Anton Boev presented a lecture on "Application of Modeling for Materials Synthesis". He provided a guide on how simulations can help in the wet laboratory during material development. The topics he covered included high-throughput DFT screening of new materials and dopants, useful databases of experimental techniques for material synthesis (Materials Project Synthesis Explorer). He also explained how to use computational methods for modeling of phase diagrams and talked about Wulff shapes of the particles. At the end of the lecture, Anton gave some examples of works on modeling completed by our group.

Track “Guiding Synthesis by Materials Modeling” included several tutorials and mini-lectures, given by Dmitry Aksyonov, Anton Boev, Arseniy Burov, Andrey Geondzhian and Maria Solovieva. The topics covered were:

• Modeling point defects in solids;

• Construstion of phase diagrams;

• Particles morphology and Wulff shapes;

• X-ray absorbtion spectra from the first principles.

Presentations and workshop materials are published in “Teaching” section of our website.

We would like to thank all our participants for productive five days and we are looking forward to the X^th ICYS next year!

Details

Created: 26 November 2024

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” (30^th Oct. - 1^st 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 11^th to 15^th 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 LiMn_1-xNi_xO₂ system, as well as type of transitions between electronic states in this material.

Details

Created: 26 November 2024

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.

Details

Created: 14 October 2024

From October 1^st to 4^th, 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". 

Details

Created: 14 October 2024