Effect of Stress State on Phase Stability and Ionic Transport in the Solid Electrolyte Li7La3Zr2O12

S Monismith and JM Qu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10777-10785 (2021).

DOI: 10.1021/acs.jpcc.1c02149

In recent years, Li7La3Zr2O12(LLZO), a garnet-type solid oxide, has gained considerable attention as an alternative electrolyte material to conventional liquid electrolytes due to its high ionic conductivity (10(-4) S cm(-1)) and stability with respect to metallic lithium. This study employs classical molecular dynamics simulations to probe the relationship between the applied stress state and lithium ion dynamics in single-crystal LLZO. It is found that the activation energy experiences a decrease under hydrostatic tension and an increase under hydrostatic compression. When the crystal is mechanically distorted under a uniaxial load in the x-direction, the material exhibits a cubic- to-tetragonal phase change; this change occurs at 1000 K tested under tension and at most temperatures tested under compression.

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