|About this Abstract
|Materials Science & Technology 2020
|2020 Undergraduate Student Poster Contest
|Origin of the Phase Transition in Lithium Garnets
|On-Site Speaker (Planned)
In order to obtain a better understanding of the origin of phase transition in garnet-type Li7La3Zr2O12 solid electrolyte, we perform Molecular dynamic and density functional theory based simulations. With the investigation of lithium distribution and dynamics, we found one temperature-dependent lithium migration pathway in lithium garnets. Lithium ions exhibited uniformly 3-dimensional diffusion in cubic LLZO, but the lithium diffusion in tetragonal LLZO was mainly in the a and b direction. The constrained diffusion in the c direction in tetragonal LLZO could be ascribed to the blocking effect of 16f sites which were found to be thermodynamically more stable than tetragonal 8a and 32g sites through density functional theory based calculations.