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14–17 Mar 2022
Europe/Berlin timezone

Computational search for novel Zn-ion conductors—a crystallochemical, bond valence, and density functional study

15 Mar 2022, 09:20
20m
Talk Engineering Materials and Applications Alloys and Battery Materials

Speaker

Tilmann Leisegang (TU Bergakademie Freiberg/Samara State Technical University)

Description

Zinc-based batteries have been a recurring theme throughout history, from Volta's pile, the Daniell and Leclanché elements to powering modern space vehicles. To date, no rechargeable all solid-state Zn-ion battery has been commercialized. Therefore, we intended to contribute to increasing the number of available Zn-ion conductors for such batteries. We used a stepwise algorithm (Voronoi partition, BVSE, and DFT) to identify compounds from the ICSD prone to Zn-ion conductivity.

Primary authors

Tilmann Leisegang (TU Bergakademie Freiberg/Samara State Technical University) Manuel Rothenberger (TU Bergakademie Freiberg) Yelizaveta A. Morkhova (Samara Center for Theoretical Materials Science ) Prof. Stefan Adams (National University of Singapore) Prof. Vladislav A. Blatov (Samara Center for Theoretical Materials Science ) Artem A. Kabanov (Samara Center for Theoretical Materials Science )

Presentation materials