The main objective of the mission was implementation of joint research project “Combined DFT and XRD investigation of novel aluminium- and sodium-based electrolytes” financed by the German-Russian Interdisciplinary Science Center (G-RISC, project P-2018a-9). Roman Eremin’s performed his main activities at Competence Center for Energy Materials (director – Dr. Tilmann Leisegang).
The research was conducted employing theoretical and experimental techniques and combining two methods – density functional theory and X-ray structural analysis – for study of potential aluminium- and sodium-based conducting materials and intercalating crystal structures of the mentioned ions. In particular, titanium oxide with anatase structure experimentally studied by German colleagues was deeply analyzed. Based on simulation approach and method of composition and configuration space developed by SCTMS scientists, thermodynamics of intercalation process of aluminum into titanium oxide was described, and mechanisms of migration processes’ passivation were determined. Furthermore, German colleagues selected other structures (about ten) which modeling before synthesis and experimental tests enabled to evaluate their potential as cathode materials for aluminium-based electrolytes.
“Our colleagues from Germany were interested in application of simulation approach being developed at SCTMS to their research systems, - Roman comments. – We devoted most of our time to titanium oxide as initial experimental data for it have been already obtained. The opportunity of remote application of our computer cluster “Zeolite” enabled us to extend a range of studied materials which are of great interest for experimental research”.
Roman Eremin not only worked on the main project but also continued computations within the research of Sc-Pd intermetallide during working visit of Dr. Pavlo Solokha (University of Genoa, Italy) to Freiberg. The scientists from Genoa, Freiberg and Samara continued their joint work. For previously synthesized intermetallic compounds (with participation of SCTMS junior scientists) they performed quantum-mechanical computations aimed at detailed interpretation of X-ray structural analysis data. A joint research paper is in drafting process.
Roman was also invited to report at traditional scientific technical conference «Materialforschung im Kontext der Energiewende: Neue Batterien und die Abwärmenutzung von morgen» (“Materials Science in the Context of Energy Breakthrough: Future Technologies for New Batteries and Utilization of Waste Heat”) that was held at Freiberg University of Mining and Technology on June 7, 2018. He gave the report “Crystalline Materials for Electrochemical Application” that overviewed methods of topological analysis and computer-aided instruction in research of various crystal structures for potential electrochemical application and presented the main activities of SCTMS in the areas related to the conference scope.
“The mission to TUBAF was very fruitful, - Roman says. – We fully implemented our work plan on intercalating mate.rials and began drafting a joint article with research results. I’m sure that only in close contact and experience exchange with colleagues and coauthors it is possible to create a high quality scientific product”.