Anharmonic lattice dynamics dominated ion diffusion in -Li3PO4
JOURNAL OF SOLID STATE CHEMISTRY(2024)
摘要
Understanding the influences of lattice dynamics on ionic transport holds the potential to shed light on advanced strategies for designing ionic conductors. However, their utilization remains infrequent due to a limited grasp of anharmonic lattice dynamics within ionic conductors. Herein, we focused on the anharmonic lattice dynamics of gamma-Li3PO4, a prototype material for lithium superionic conductor, by combining x-ray diffraction, in situ Raman spectra and first principles calculation. We found that the diffusion process of Li -ion is primarily determined by two Raman modes, with one responsible for the activity of Li -ion and the other dominating the diffusion process. The two Raman modes all show strong anharmonicity and decay into three acoustical phonon modes even in lowtemperature region. Our findings indicate that the diffusivity in ionic conductors can be increased by phonon engineering through driving the specific phonons without necessarily changing the compound chemistry.
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关键词
Ionic conductors,Anharmonic lattice dynamics,X-ray diffraction,In situ Raman spectra
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