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• W2946353331 endingPage "79" @default.
• W2946353331 startingPage "74" @default.
• W2946353331 abstract "Al-doped Li 7 La 3 Zr 2 O 12 is a promising solid electrolyte material for all-solid-state batteries. In this study, by applying Coulomb energy analysis, density functional theory (DFT) calculations, and thermodynamics considerations, we have investigated defect chemistry in Li 6.25 Al 0.25 La 3 Zr 2 O 12 (Al-LLZO). Defect formation energy plots indicate that decreasing or increasing of Li + concentration in Al-LLZO is unfavorable. To preserve the charge neutrality, any removed (added) Li + must be compensated by adding (removing) Li + , which can be viewed as a rearrangement of Li + ions. The energy cost for Li + displacement is very low (∼0.1 eV), which is in line with the (Li) ionic-conductive nature of Al-LLZO. For a wide range of Li chemical potentials, under Zr poor condition, a complex defect type consisting of 2 added Li + together with one removed O 2− and one removed Zr 4+ is the most favorable. Under O poor condition, a Schottky-like defect comprising of a cluster of 2Li + and O 2− vacancies with ≈0.2 eV higher formation energy is the second most favorable defect. In addition, we found that for a narrow range of low (high) Li chemical potentials, removed (added) neutral Li is the most favorable defect type. Our results show that decreasing or increasing of Li content in bulk Al-LLZO is only possible through the formation of complex defects or neutral removed/added Li under Li poor/rich conditions. • Extra single charged-vacant or -interstitial Li, La, Zr, or O ion is unlikely to form in bulk Al-LLZO. • Decreasing or increasing of Li ion content in bulk Al-LLZO is only possible through removal/addition of counter-charge ions. • The most favorable defect type in Al-LLZO is a complex defect consisting of two added Li plus one removed O and Zr ion." @default.
• W2946353331 created "2019-05-29" @default.
• W2946353331 creator A5002766733 @default.
• W2946353331 creator A5012248180 @default.
• W2946353331 date "2019-10-01" @default.
• W2946353331 modified "2023-10-03" @default.
• W2946353331 title "Defect chemistry in cubic Li6.25Al0.25La3Zr2O12 solid electrolyte: A density functional theory study" @default.
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• W2946353331 doi "https://doi.org/10.1016/j.ssi.2019.04.023" @default.
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