Dresden 2020 – wissenschaftliches Programm
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AKE: Arbeitskreis Energie
AKE 7: Energy Storage; Batteries, Systems Modelling
AKE 7.2: Vortrag
Dienstag, 17. März 2020, 10:00–10:15, DÜL
Modelling of crystalline and Amorphous Sulfide Solid Eletrolytes — Marcel Sadowski, Karsten Albe, and •Lisette Haarmann — TU Darmstadt, 64287 Darmstadt, Germany
Solid electrolytes (SE) are key to the facilitation of lithium all-solid-state batteries that exhibit improved safety compared to common lithium ion batteries with liquid organic electrolytes. Among the different material classes sulfide SE impress with high ionic conductivities in the range of 10 mS/cm which makes them promising candidates for high-power applications. Several issues, however, still need to be overcome. Therefore, a deeper understanding of structure-property relationships is necessary.
We have applied density functional theory (DFT) calculations and investigated the crystalline argyrodite-type superionic conductor Li6PS5Br, where anion disorder on the Br1− and S2− sites increases the ionic conductivity by several orders of magnitude. Using ab-initio molecular dynamics (AIMD) simulations we could verify that the increase is directly related to the disorder.
Another important issue with sulfide SE are amorphous side phases. Therefore, we have generated amorphous structure models at various compositions within (Li2S)x-(P2S5)1−x (0.67 < x < 0.75) and under S-deficient conditions. We will show that relative stabilites of the glasses compared to the crystalline phases is linked to the underlying structural units PS43−, P2S74− and P2S64− and present transport properties of the glasses which are helpful in the interpretation of experimental transport measurements.