Diffusion pathways and activation energies in crystalline lithium ion conductors

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Detailed information on the mobility of lithium ions in solids is an important prerequisite for the understanding of the transport properties of lithium ion conductors used for example in batteries. In the frame of TP 2 we intend to get information on the geometry of lithium ion migration and the energy barriers for selected lithium ion conductors, being in the focus of the research group, using experimental and theoretical methods. Analyses of the probability density functions and one particle potentials, determined by means of neutron diffraction, give information on diffusion pathways and activation energies. This is supported by quantum chemical calculations of the minimum energy path. Calculated spectroscopic parameters will corroborate experimental work on the characterization of the substances. In combination with other results from the research group, obtained by complementary methods, we strive for a deeper understanding of lithium mobility in lithium ion conductors, necessary for a rational optimization of the electrochemical properties of such materials.