From February 10 to 20, Dr. Darya Semykina and Alexander Shindrov, the employees of the Group of Materials for Lithium-ion Batteries of the Institute of Solid State Chemistry and Mechanochemistry of the Siberian Branch of the Russian Academy of Sciences (ISSC SB RAS, Novosibirsk) have passed the internship program at the SCTMS.
The purpose of the visit was training in DFT-modeling methods and getting knowledge about ToposPro software package.
“Many valuable articles contain calculation data – this is now the necessary part of any work, – says Alexander Shindrov. – Calculations are used everywhere, and structure-properties predictions are very important to avoid manual analysis of huge data array, especially because of experimentally we usually cannot get a series of data. And theoretically, you can predict the properties of materials, and then just sort them for yourself at the initial stage – without synthesizing”.
“We are already engaged in synthesis, but within synthesis more probable things are realized, which are more reasonable from thermodynamic laws, but the theory predicts all possible variants and these variants can be prepared by tuning the synthesis (practice) in one way or another,– Dr. Darya Semykina shares. – In my work, there are vanadium-containing compounds that are formed only under very precise conditions and, if I would calculates reaction pathway theoretically, it will be possible to improve the quality of the experiment”.
On February 17, Dr. Darya Semykina and Alexander Shindrov was held a report “Mixed anionic sodium compounds as promising cathode materials” at the conference hall of the SCTMS. The report presented the results of three years work on the synthesis and study of the properties of vanadium-containing and iron-containing carbonate phosphates, and the regulation of their properties by the anion field and synthesis features.
Cooperation with the Group of Materials for Lithium-ion Batteries of the Institute of Chemical Technology and Chemical Technology of the SB RAS began in 2016, when the SCTMS members met with the leader of the group Dr. Nina Kosova at the XIV international conference “Actual Problems of Energy Conversion in Lithium Electrochemical Systems”, which was held in Suzdal (Russia). Since then, the fruitful collaboration between SCTMS and ISSC SB RAS was established and the first joint publication is under preparation.