Impacts of vacancy-induced polarization and distortion on diffusion in solid electrolyte Li₃OCl

Lithium-rich oxychloride antiperovskites are promising solid electrolytes for enabling next-generation batteries. Here, we report a comprehensive study varying Li⁺ concentrations in Li₃OCl using ab initio molecular dynamics simulations. The simulations accurately capture the complex interactions bet...

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Veröffentlicht in:	Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences physical, and engineering sciences, 2021-11, Vol.379 (2211), p.1-21
Hauptverfasser:	Mehmedović, Zerina, Wei, Vanessa, Grieder, Andrew, Shea, Patrick, Wood, Brandon C., Adelstein, Nicole
Format:	Artikel
Sprache:	eng
Schlagworte:	CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS correlated motion ENERGY STORAGE INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY MATERIALS SCIENCE solid state battery superionic
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