TY - JOUR
T1 - Effect of Stress State on Phase Stability and Ionic Transport in the Solid Electrolyte Li7La3Zr2O12
AU - Monismith, Scott
AU - Qu, Jianmin
N1 - Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/5/20
Y1 - 2021/5/20
N2 - 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.
AB - 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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U2 - 10.1021/acs.jpcc.1c02149
DO - 10.1021/acs.jpcc.1c02149
M3 - Article
AN - SCOPUS:85106489343
SN - 1932-7447
VL - 125
SP - 10777
EP - 10785
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 19
ER -