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Integrated study of first principles calculations and experimental measurements for Li-ionic conductivity in Al-doped solid-state LiGe2(PO4)(3) electrolyte
- Integrated study of first principles calculations and experimental measurements for Li-ionic conductivity in Al-doped solid-state LiGe2(PO4)(3) electrolyte
- Kang, J[Kang, Joonhee]; Chung, H[Chung, Habin]; Doh, C[Doh, Chilhoon]; Kang, B[Kang, Byoungwoo]; Han, B[Han, Byungchan]
- DGIST Authors
- Kang, J[Kang, Joonhee]; Han, B[Han, Byungchan]
- Issue Date
- Journal of Power Sources, 293, 11-16
- Article Type
- Ab Initio Molecular Dynamics; Activation Energy; Aluminum; Atoms; Calculations; Chemical Activation; Density Functional Theory; Diffusion Mechanism; Diffusion Mechanisms; Electrolytes; First-Principles; First-Principles Calculation; First Principles Density Functional Theory (DFT) Calculations; Germanium; Ionic Conduction In Solids; Ionic Conductivity; Li-Ion Batteries; Lithium; Lithium-Ion Batteries; Molecular Dynamics; Nudged Elastic Band Methods; Solid-State Electrolyte; Solid Electrolytes
- Understanding of the fundamental mechanisms causing significant enhancement of Li-ionic conductivity by Al3+ doping to a solid LiGe2(PO4)3 (LGP) electrolyte is pursued using first principles density functional theory (DFT) calculations combined with experimental measurements. Our results indicate that partial substitution Al3+ for Ge4+ in LiGe2(PO4)3 (LGP) with aliovalent (Li1+xAlxGe2-x(PO4)3, LAGP) improves the Li-ionic conductivity about four-orders of the magnitude. To unveil the atomic origin we calculate plausible diffusion paths of Li in LGP and LAGP materials using DFT calculations and a nudged elastic band method, and discover that LAGP had additional transport paths for Li with activation barriers as low as only 34% of the LGP. Notably, these new atomic channels manifest subtle electrostatic environments facilitating cooperative motions of at least two Li atoms. Ab-initio molecular dynamics predict Li-ionic conductivity for the LAGP system, which is amazingly agreed experimental measurement on in-house made samples. Consequently, we suggest that the excess amounts of Li caused by the aliovalent Al3+ doping to LGP lead to not only enhancing Li concentration but also opening new conducting paths with substantially decreases activation energies and thus high ionic conductivity of LAGP solid-state electrolyte. © 2015 Published by Elsevier B.V.
- Elsevier B.V.
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