In the past two days, March 3^rd to 4^th, the Materials & Matter conference took place at Skoltech. The first day ended with a poster session, where researchers from our group presented their work:

• Andrey Geondzhian presented "X-ray Spectroscopy of Negative Charge Transfer Insulators"
  
  
• Artem Dembitsky presented "Screening of Protective Coatings for Li-Ion Solid-State Batteries using Universal Interatomic Potentials"
  
  
• Nikita Davydov presented "First-Principle Study of the Impact of Grain Boundaries on Oxygen Loss in LiNiO₂ Cathode Material"
  
  
• Maria Solovieva presented "Using Curvature Pattern to Explore Sodium Adsorption Mechanism in Hard Carbon Anode Material for Metal-Ion Batteries: A DFT Study"
  
  

Anton Boev and Arseniy Burov presented their theses in a correspondence format. The topics of their research works were:

• "Origin of Capacity Retention in Ti-Doped LiCoO₂: An AIMD Study of Ti Segregation Effects on Antisite Defects, Oxygen Vacancies, and Li Charge Transfer at the LiCoO₂/EC Interface" (by Anton)

• "Multi-level Computational Study of "Pinned" Li+ Ions Phenomenon in Novel KTiOPO₄-Structured Li_1-xNa_xVPO₄F (x = 0, 0.15) Cathodes". (by Arseniy)

It was a great pleasure to participate in the first conference of the year for our group!

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Created: 05 March 2025

Подводные камни ИИ в современной химии и молекулярном моделировании

Михаил Медведев

Мы приглашаем вас на семинар по вычислительному материаловедению. В этот раз приглашенный докладчик к.ф.-м.н. Михаил Медведев представит доклад, в котором осветит тему применения ИИ в теоретической химии, расскажет о его преимуществах и разумном применении в исследованиях.

Дата: 13 февраля (четверг), 17.00 МСК

Семинар пройдет оффлайн в Сколтехе (ауд. B2-3005), онлайн-трансляция не планируется.

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Created: 11 February 2025

Molecular dynamics of carbon-based materials: current trends and challenges

Nikita Orekhov

We invite you to the Computational Materials Science seminar. The speaker, Dr. Nikita Orekhov, will give a talk on molecular dynamics and development of interatomic potentials for carbon.

Date: Thursday, December 5^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: 26 November 2024

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!

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Created: 26 November 2024