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Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl$ 2$O$ 4$ by O'Rourke, Conn; Morgan, Benjamin J. is a scholarly article available to read on EtoBox.

What is Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl$ 2$O$ 4$ about?

(Li,Al)-co-doped magnesium spinel (Li$_x$Mg$_{1-2x}$Al$_{2+x}$O$_4$) is a solid lithium-ion electrolyte with potential use in all-solid-state lithium-ion batteries. Interfaces with spinel electrodes, such as Li$_y$Mn$_2$O$_4$ and Li$_{4+3z}$Ti$_5$O$_{12}$, may be lattice-matched, with potentially low interfacial resistances. Small lattice parameter differences across a lattice-matched interface are unavoidable, causing residual epitaxial strain. This strain potentially modifies lithium diffusion near the interface, contributing to interfacial resistance. Here we report a density functional theory study of strain effects on lithium diffusion pathways for (Li,Al)-co-doped magnesium spinel, for $x_\mathrm{Li} = 0.25$ and $x_\mathrm{Li} = 0.5$. We have calculated diffusion profiles for the un-strained materials, and for isotropic and biaxial tensile strains of up to 6%, corresponding to {100} epitaxial interfaces with Li$_y$Mn$_2$O$_4$ and Li$_{4+3z}$Ti$_5$O$_{12}$. We find that isotropic tensile strain reduces lithium diffusion barriers by as much as 0.32 eV, with typical barriers reduced by ~0.1 eV. This effect is associated with increased volumes of transitional octahedral sites, an

Author

O'Rourke, Conn; Morgan, Benjamin J.

Published

2017

Language

EN