Subproject 2: Diffusion pathways and activation energies in crystalline lithium ion conductors
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.
Figure: Local structure showing various migration pathways. The blue, red, and green spheres represent Li, O, and B, respectively (Adapted with permission from . Copyright 2011 American Chemical Society.)
Employees: Dr. D. Wiedemann, Dr. M.M. Islam.
 M. M. Islam, T. Bredow, and P. Heitjans, J. Phys. Chem C 115 (2011) 12343.
 M. M. Islam, T. Bredow, and P. Heitjans, J. Phys.: Condensed Matter 24 (2012) 203201.
 M. M. Islam, and T. Bredow, Z. Phys. Chem. 226 (2012) 449.