Regensburg 2019 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 27: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 27.10: Vortrag

Mittwoch, 3. April 2019, 17:30–17:45, H44

Effect of strain on ionic conductivity of cubic Li6.25Al0.25La3Zr2O12 solid electrolyte — •Ashkan Moradabadi^1,2 and Payam Kaghazchi³ — ¹Physikalische und Theoretische Chemie, Institut für Chemie und Biochemie, Freie Universität Berlin Takustr. 3, 14195, Berlin — ²FG Materialmodellierung, Technische Universität Darmstadt, Otto-Berndt-Str. 3 64287 Darmstadt — ³Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research, IEK-1, D-52425 Jülich, Germany

Al-doped cubic-Li7La3Zr2O12 (Al-LLZO) is a promising solid electrolyte material for all-solid-state batteries (ASSBs). However, Al-LLZO shows a poor performance in practice mainly due to a high resistance, particularly at the electrolyte/electrode interfaces. Interfacial and lattice mismatch induced strain is a key factor in controlling the rate performance of ASSBs. In this presentation, I will discuss the influence of strain on the mechanism and conductivity of Li ion transport in Al-LLZO using DFT-based thermodynamics of defects and ab initio molecular dynamics. Our calculations on the formation energy (concentration of carriers) and migration barrier (mobility of carriers) of ions in Al-LLZO will be presented. Furthermore, by comparing PBE and HSE06 results, the effect of XC correlation functional on the stability and defect chemistry of Al-LLZO will be discussed. The results of this work can be an important step toward understanding the effect of strain on the rate capability of ASSBs.