Speaker
Description
Many advanced materials, such as thermoelectrics, phosphors for light emitting diodes, electrodes and solid electrolytes for batteries, etc. are difficult objects for stand-alone crystal structural analysis based on diffraction techniques due to intrinsic high disorder of one of the sublattices. Traditional diffraction data analysis based on atom-centric models with explicitly declared atomic positions is often unstable or unable to fully capture all the details due to correlations between variables. Additional difficulties arise from the limitations of X-ray diffraction in locating light elements and distinguishing elements with close atomic numbers (e.g. Mn/Ni/Ci). Combining X-rays with neutrons and traditional diffraction data analysis with other approaches, such as Maximum Entropy Method, and atomistic modelling and theoretical symmetry analysis allows to paint a more complete picture. I will illustrate the point using our recent studies of several such structurally complex systems, such as NASICON and P2-types and phosphor polyanion frameworks. All of them have been studies for decades and yet complementing experiment with theory and modelling revealed new features which help understand and improve properties.
| Topic | Advanced Materials |
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