Pathways of Sodium-Ion Diffusion in NaxTiS2 (x = 0.5, 0.9)
We intend to determine the pathways of thermally induced diffusion in the layered polytypic materials Na0.5TiS2-3R1 and Na0.9TiS2-3R2, ultimately aiming at the detection of weak cation interactions in the co-intercalates LixNayTiS2 (x + y <= 1). To this end, powder neutron diffractometry at high temperature followed by careful analysis of the Debye-Waller factors including anharmonic contributions is necessary. Reconstruction of the scattering-length density using the maximum-entropy method (MEM) and derivation of probability-density functions (PDFs) allows mapping of the actual ion pathways. The associated effective one-particle potentials (OPPs) give access to the energy barriers for migration. Comparing these results to high-temperature NMR investigations (Prof. Wilkening, Graz) and quantum-chemical computations (Prof. Bredow, Bonn), we hope to acquire a fundamental understanding of mobility in sodium-ion conductors and lay a foundation for further experiments with mixed alkali-cation sets.
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LERCH Martin; SUARD Emmanuelle and Dennis Wiedemann. (2017). Pathways of Sodium-Ion Diffusion in NaxTiS2 (x = 0.5, 0.9). Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-21-1106
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