Pathways of Cation and Anion Diffusion in BaLiF3 Single Crystals
We intend to determine the nature of ionic conductivity and the pathways of thermally induced diffusion in the inverse cubic perovskite BaLiF3. To this end, single-crystal 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 powder neutron diffraction, high-temperature NMR investigations (Prof. Wilken-ing, Graz), and quantum-chemical computations (Prof. Bredow, Bonn), we hope to acquire a fundamental understanding of mobility in potential two-ion conductors and lay a foundation for further experiments with mixed anion sets.
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Dennis Wiedemann; FABELO ROSA Oscar Ramon and LERCH Martin. (2017). Pathways of Cation and Anion Diffusion in BaLiF3 Single Crystals. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-14-261
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