The Russian Foundation for Basic Research supported the application of Dr. Roman Eremin, a senior research scientist of SCTMS Laboratory of Mathematical Modeling of Materials, within research contest for young scientists “My first grant”. His application 18-33-00477 joined the rank of winners.The topic of Dr. Eremin’s project is “Research of solid electrolytes by methods of quantum-mechanical modeling and topological analysis of electron density distribution: determining correlations between composition, structure and ion conductivity”.
Dr. Eremin has already participated in a number of projects aimed at researching solid electrolytes by methods of crystallochemical analysis and quantum-mechanical modeling of their properties. He published the results in several research papers. The implementation of the grant project requires expertise in quantum-mechanical computations and the experience in crystallochemical analysis of structures obtained by SCTMS team. That is why young scientists of the Laboratory of Crystal Chemistry Pavel Zolotarev, Andrey Golov and Nadezhda Nekrasova joined the research group that will work on project implementation under supervision of Roman Eremin.
The key part of the project is the development of topological analysis methods of electron density distribution and prediction (applying machine learning methods) of conductive properties of materials.
“We hope that the methods and approaches being developed under the research project to study ion conductivity of solids will allow optimizing performance of methods employed at SCTMS and expand our opportunities to predict conductive materials”.