Crystal Structural Framework of Lithium Super‐Ionic Conductors

Design principles for solid-state lithium superionic conductors.

Lithium solid electrolytes can potentially address two key limitations of the organic electrolytes used in today's lithium-ion batteries, namely, their flammability and limited electrochemical stability. However, achieving a Li(+) conductivity in the solid state comparable to existing liquid electrolytes (>1 mS cm(-1)) is particularly challenging. In this work, we reveal a fundamental relations...

Data-Driven Discovery and Design of Superionic Lithium Conductors for High Performance Lithium Ion Batteries

We also implement locally weighted least squares linear regression with the following cost function: We search for the optimal model by performing leaveone-out cross validation over all models • Solid state lithium ion batteries show great promise as high performance energy storage devices; however, designing high ionic conductivity solid electrolytes remains a challenge. • There has yet to be ...

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors.

Lithium-rich anti-perovskites (LiRAPs) are a promising family of solid electrolytes, which exhibit ionic conductivities above 10(-3) S cm(-1) at room temperature, among the highest reported values to date. In this work, we investigate the defect chemistry and the associated lithium transport in Li3OCl, a prototypical LiRAP, using ab initio density functional theory (DFT) calculations and classi...

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

Ceramic alkali superionic conductor solid electrolytes (SICEs) play a prominent role in the development of rechargeable alkali-ion batteries, ranging from replacement of organic electrolytes to being used as separators in aqueous batteries. The aqueous stability of SICEs is an important property in determining their applicability in various roles. In this work, we analyze the aqueous stability ...

Preparation of Na Superionic Conductors by Crystallization of Glass