We are pleased to announce the X international school-conference of young scientists! The conference will take place November 14 to 18, 2025. This year's theme will be "Electrode Materials: Bridging Theory and Experiment". 

Key dates:

Registration and abstract submission: August 31, 2025

Acceptance notice: September 5, 2025

Fee payment: September 15, 2025

We look forward to seeing you at our event in November! See how it went on the computational track last year: https://storion.ru/news/icys-2024

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Created: 21 May 2025

Arseniy Burov, a PhD student in our research group, has been awarded a scholarship of the President of the Russian Federation! He was selected from over 4,500 applicants, which confirms the excellence of his work. Arseniy conducts computational research in the field of solid electrolytes and cathode materials for metal-ion batteries.

The list of Arseniy's publications so far:

• Burov, A. S., Boev, A. O., Abakumov, A. M., & Aksyonov, D. A. et al. Mechanism of Li+ charge transfer at Li/Li 7 La 3 Zr 2 O 12 interfaces: A density functional theory study // Physical Review B. – 2024. – V. 109. – №. 4. – P. 045305.
• Timusheva, N. B., Golubnichiy, A. A., Morozov, A. V., Burov, A. S., Aksyonov, D. A., Savina, A. A., ... & Abakumov, A. M. Chemical compatibility at the interface of garnet-type Ga-LLZO solid electrolyte and high-energy Li-rich layered oxide cathode for all-solid-state batteries // Scientific Reports. – 2025. – V. 15. – №. 1. – P. 241.
• Moiseev, I., Golubnichiy, A., Pavlova, A., Burov, A., Boev, A., Komayko, A., ... & Abakumov, A. M. The rivet effect: a new insight into improving structural stability in Mg-doped Ni-rich single-crystal layered oxide cathodes for Li-ion batteries // Journal of Materials Chemistry A. – 2025.

Congratulations from all the members of the research team to Arseniy on his success! We wish him all the best in his future scientific endeavors!

More information about the scholarship: https://aspirant.extech.ru/ 

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Created: 19 May 2025

Origin of capacity retention in Ti-doped LiCoO₂ : An AIMD study of Ti segregation effects on antisite defects, oxygen vacancies, and Li-ion charge transfer at the LiCoO₂ / EC interface

A. Boev, D. Aksyonov

https://doi.org/10.1016/j.apsusc.2025.163162 

The current study by Dr. Anton Boev and Dr. Dmitry Aksyonov is dedicated to the investigation of the effect of Ti doping on the surface stability of LiCoO₂ (LCO) cathode material in lithium-ion batteries, particularly at high voltages. DFT and AIMD methods were used; for the first time, Ti segregation and its associated effects were analyzed with explicit consideration of the solvent, utilizing thermodynamic integration via the AIMD method.

The results showed that Ti segregation suppresses the formation of oxygen vacancies and promotes the appearance of anti-site defects. It also reduces the energy required to form a lithium vacancy, which stabilizes the surface. However, titanium slightly increases the barrier to the migration of lithium ions. Explicit solvent models have confirmed the importance of considering adsorption effects in order to accurately describe charge transfer processes. 

The full text can be found here. 

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Created: 17 April 2025

Monte Carlo Methods

Andrey Krasavin

We invite you to the Computational Materials Science seminar. The speaker, Dr. Andrey Krasavin, will give a lecture on Monte Carlo methods from foundational concepts to conterporary applications, particularly in the field of condensed matter physics.

Date: Thursday, March 27^th at 4 p.m. (MSK).

We invite you to join the seminar offline at Skoltech (Room B2-3005) or online.

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Created: 23 March 2025