First-principles study of lithium-ion diffusion in β -Li 3 PS 4 for solid-state electrolytes
| Autor: | Seung-Hoon Jhi, Myung-Soo Lim |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Phonon General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Electrolyte 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Ion Condensed Matter::Materials Science chemistry Vacancy defect Fast ion conductor General Materials Science Lithium Diffusion (business) 0210 nano-technology Anisotropy |
| Zdroj: | Current Applied Physics. 18:541-545 |
| ISSN: | 1567-1739 |
| DOI: | 10.1016/j.cap.2018.03.002 |
| Popis: | 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 β-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. |
| Databáze: | OpenAIRE |
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