Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session OD01: V: On-Demand Presentations - Available throughout March Meeting
6:00 AM,
Sunday, March 3, 2024
Abstract: OD01.00046 : A First-principles study of Defects in Garnet Type Solid State Electrolyte Li7La3Zr2O12*
Presenter:
Trivanni yadav
(The University of Tulsa)
Authors:
Trivanni yadav
(The University of Tulsa)
Sanwu Wang
(The University of Tulsa)
conductivity. The primary goal here is to optimize the ionic conductivity in cubic-LLZO, and one strategy to attain this goal is by performing the native defect analysis of the cubic-LLZO. Density functional theory was employed to calculate defect formation energies for a range of point defects. We use a thermodynamically stable region of cubic-LLZO which can be broadly classified into two categories: O-rich/metal-poor and O-poor/metal-rich conditions. In O-poor conditions, defects such as O vacancies, La and Zr substitutions, and Li interstitials exhibit higher concentrations. Conversely, in O-rich conditions, Li, La, and Zr vacancies have higher concentrations. This work provides a fundamental understanding of the defects, facilitating further investigations into the conduction mechanism of cubic-LLZO under extreme conditions.
*Department of Physics and Engineering Physics, The University of Tulsa, Tulsa, OK 74104, USA
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