First-principles study of lithium- ion diffusion in beta-Li3PS4 for solid-state electrolytesD
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- Title
- First-principles study of lithium- ion diffusion in beta-Li3PS4 for solid-state electrolytesD
- Authors
- Lim, Myung-Soo; Jhi, Seung-Hoon
- Date Issued
- 2018-05
- Publisher
- ELSEVIER SCIENCE BV
- Abstract
- Understanding the role of partially occupied sites in Li-based superionic conductors is key to improving performance of solid-state electrolyte materials. We study the optimized structure of crystalline beta-Li3PS4 and the Li-ion diffusion using first-principles calculations and the nudged elastic band method. Considering diffusion paths through both interstitial and vacancy exchanges, we calculate the migration energies of Li ions. We find that the phonon-mode softening and concurrent inversion symmetry breaking leads to a more stable structure with low symmetry. Atomic distortion from the phonon softening provides diffusion paths for Li ions with less migration energies than the ones in high-symmetry structures. Our results show that diffusion of Li ion is highly anisotropic through the armchair-or zigzag-shaped channels along the b-axis that contain Li-ion sites with fractional occupation.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/95907
- DOI
- 10.1016/j.cap.2018.03.002
- ISSN
- 1567-1739
- Article Type
- Article
- Citation
- CURRENT APPLIED PHYSICS, vol. 18, no. 5, page. 541 - 545, 2018-05
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