Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 8: Materials for Storage and Conversion of Energy
MM 8.1: Vortrag
Montag, 5. September 2022, 15:45–16:00, H46
Atomistic analysis of Li migration in Li1+x Alx Ti2−x (P O4)3 (LATP) solid electrolytes — •Daniel Pfalzgraf1,2, Daniel Mutter2, Daniel Urban1,2, and Christian Elsässer1,2 — 1Freiburg Materials Research Center (FMF), University of Freiburg, Stefan-Meier-Straße 21, 79104 Freiburg, Germany — 2Fraunhofer IWM, Wöhlerstraße 11, 79108 Freiburg, Germany
We present an examination of the ionic migration of Li in LATP [Li1+x Alx Ti2−x (P O4)3] solid electrolytes from an atomistic viewpoint based on density functional theory calculations [1]. In our study, we vary the Al content and investigate its effects on the crystal structure of LATP and on the migration energy landscape of interstitial Li ions. The energy profiles governing the Li diffusion are found to be systematically influenced by the position of Al ions in direct vicinity of the migration path, and we derive a simplified classification scheme of three universal energy profile shapes. The overall influence of the Al/Ti-ratio on the Li migration is analyzed by a separation into chemical and geometrical aspects. This work provides a solid basis for a resource-efficient computational examination of the ionic conductivity of Li in LATP with varying Al/Ti concentrations.
[1] D. Pfalzgraf, D. Mutter, and D.F. Urban, Solid State Ionics 359, 115521 (2021)