SECTION: Chemistry
SCIENTIFIC ORGANIZATION:
Samara State University
REPORT FORM:
«Oral report»
AUTHOR(S)
OF THE REPORT:
A.A.Kabanov, N.A. Kabanova, V.A. Blatov, V.A. Saleev
SPEAKER:
Kabanov Artem Anatolyevich
REPORT TITLE:
The investigation of conductivity of some solid electrolytes using DFT calculations
TALKING POINTS:

The investigation of the promising solid electrolytes (SE) is very actual topic, driven by economical, electronical and environmental causes. The new solid electrolytes can be used for creating long-life portable electronic devices, electric vehicles and spacecraft. In this work we analysed two promising SE: Li10GeP2S12 and KAlO2 by using topological and DFT approaches. Topological analysis was performed using TOPOS package and this method allows to construct the structure of migration channels without heavy computations (see image). Alternatively, migration pathways were constructed using Nudged Elastic Band (NEB) method implemented in VASP package. The activation energy was computed for both cases.