Tim SchultzeM. Sc.
- Phone: +49 241 80 94740
Helmholtz-Institut Münster (HI MS), IEK-12, Forschungszentrum Jülich
Migration energies and defect interactions play an important role in the ionic conductivity in solids. Computational methods help to predict values for the conductivity and let us understand the migration mechanisms on our way to find new materials.
The focus of my work is the investigation of migration paths und migration energies in promising oxygen ion conductors with the interstitialcy mechanism, emphasizing the correlation of stoichiometry, structure and conductivity. For this purpose, density functional theory, molecular dynamics simulations und Monte Carlo simulations are applied.
To complement the computational results, respective materials are synthesized, pressed and analyzed by electrochemical impedance spectroscopy.
T. K. Schultze, J. P. Arnold, S. Grieshammer, „Ab inito Investigation of Migration Mechanisms in La Apatites“, ACS Applied Energy Materials
2019, 2, 4708-4717.
Computational investigation of lanthanum apatites as solid state electrolytes, Tim K. Schultze, Steffen Grieshammer, 2018, 117th General Assembly of the German Bunsen Society for Physical Chemistry, Hannover, Germany. (poster)
Ab Initio Investigation of Oxygen Ion Migration in La Apatites/Melilites as Solid-State Electrolytes, Tim K. Schultze, Steffen Grieshammer, 2018, Third Bunsen Colloquium on Solid-State Batteries. Frankfurt, Germany. (poster)
Ab Initio investigation of migration mechanisms in La-apatites, Tim K. Schultze, Steffen Grieshammer, 2019, 22nd International Conference on Solid State Ionics (SSI-22), PyeongChang, South Korea. (poster)
A DFT study and kinetic Monte Carlo analysis of La/Sr-Melilites, Tim K. Schultze, Judith Schütt, Steffen Grieshammer, 2019, 22nd International Conference on Solid State Ionics (SSI-22), PyeongChang, South Korea. (poster)