Industry-Oriented Computational Discovery
Authorization required.
The laboratory is engaged in conducting a computer search for new materials aimed at further use in the industry. The main directions are:
- Development of methods for predicting the properties of materials using AI
- Computer search for new materials with specified properties
- Investigation of the catalytic activity of new materials based on carbides, borides and nitrides of transition metals, including highly entropic compounds
- Prediction and research of new low-dimensional materials for use in catalysis (0D, 2D)
- High-entropy materials and alloys
- Computer search for materials
- Molecular dynamics and quantum chemical calculations
- Machine learning
- The evolutionary search for materials
- ai
Ilya Chepkasov
Senior Researcher
Victor Baidyshev
Researcher
Faridun Dzhalolov
Student
Aleksandra Radina
Student
Research directions
Catalytic nanoparticles
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Prediction and modeling of the structure and properties of catalytic nanoparticles of various compositions using both quantum chemical methods and AI
High-entropy materials
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Computer search for stable high-entropy carbides and borides of metals with subsequent experimental study of the obtained materials
Multicomponent materials
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Prediction of stable crystal structures of multicomponent borides, carbides and nitrides of transition metals. The study of mixed compounds by methods of quantum mechanics, as well as using machine-learning potentials of interatomic interaction. Calculation of temperature stability and physical properties
Two-dimensional materials
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Prediction and study of the features of the atomic structure, physical, physico-chemical and catalytic properties of two-dimensional materials of various compositions.
Polycrystalline materials
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The study of the mechanical characteristics of polycrystalline and composite materials by atomistic modeling methods using machine-learning interatomic interaction potentials trained on the fly.
Tungsten Pentaboride
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Investigation of the physical, physico-chemical and catalytic properties of tungsten pentaboride (WB5-x) by theoretical and experimental methods.
Publications and patents
Александр Яковлевич Пак, Арина Андреевна Гумовская, Павел Вадимович Поваляев, Александр Геннадьевич Квашнин
RU2796134,
2023
Александр Геннадиевич Квашнин, Игорь Савельевич Любутин, Иван Александрович Троян, Дмитрий Владимирович Семенок, Артем Ромаевич Оганов
RU2757450C1,
2021
Вадим Вениаминович Бражкин, Василий Иванович Бугаков, Игорь Петрович Зибров, Владимир Павлович Филоненко, Артем Ромаевич Оганов, Александр Геннадьевич Квашнин, Артем Яудатович Закиров
RU2753339,
2021
Вадим Вениаминович Бражкин, Василий Иванович Бугаков, Игорь Петрович Зибров, Владимир Павлович Филоненко, Артем Ромаевич Оганов, Александр Геннадьевич Квашнин, Артем Яудатович Закиров, Андрей Александрович Осипцов
RU2698827,
2019
2024
—
2025
| Квашнин Александр Геннадьевич
2017
—
2020
| Квашнин Александр Геннадьевич
Partners
Lab address
Большой Бульвар 30, стр. 1
Authorization required.