Tilmann Leisegang was on research visit to the SCTMS

In February, Tilmann Leisegang visited the Samara Center for Theoretical Materials Science to continue the joint work on battery materials and intermetallic compounds.

The contributors of the 30th seminar of AKES.

From 13 February to 3 March Tilmann Leisegang was on a research visit to the Samara Center for Theoretical Materials Science (SCTMS) under the direction of Vladislav Blatov. During the stay the database on solid electrolytes and electrode materials batterymaterials.info, established by the SCTMS, was updated with the sodium-ion conductors identified in the joint Samara-Freiberg efforts of the last years. Together with Artem Kabanov from the Laboratory for Mathematical Modeling of Materials and responsible for the database, their further development was discussed.

Combining topological methods, bond valence site energies, high-performance supercomputing and density functional theory-based calculations, the Battery Materials database project provides an open-access to known and newly predicted ion-conducting crystalline materials and their properties. In this context, the search for novel aluminum, magnesium, and zinc ion conductors was started and a joint contribution for the upcoming 25th IUCr Congress was submitted.

In order to experimentally verify the jointly predicted aluminum-ion battery cathode materials, a joint German-Russian project proposal on novel MOF-based cathode materials for high valent mobile ions was completed and also submitted during the visit.

From February 10 to 20, Darya Semykina and Alexander Shindrov, members of the Group for 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), also visited the SCTMS. Both are experienced researchers in the field of lithium and sodium ion batteries and impedance spectroscopy. A cooperation in the field of aluminum-ion conductors has been started.

In addition, the joint German-Italian-Russian work on Mackay clusters in intermetallic compounds recently published in Chemistry of Materials (New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench) was continued.

The cooperation with the SCTMS goes back to late 2014 when the ToposPro software was chosen for the identification of novel sodium-ion solid-electrolytes. From this time on an intensive collaboration was started and several visits took place. So far more than 20 conference contributions as well as 8 publications have been worked out collaboratively.

Tilmann Leisegang • tilmann.leisegang@physik.tu-freiberg.de • +49 3731 39 3341