Dresden 2020 – wissenschaftliches Programm
Die DPG-Frühjahrstagung in Dresden musste abgesagt werden! Lesen Sie mehr ...
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 52: Materials for Energy Storage and Conversion - Ion Diffusion
MM 52.5: Vortrag
Donnerstag, 19. März 2020, 11:15–11:30, IFW D
First-principles study of magnesium transport in spinel chalcogenides — •Mohsen Sotoudeh1, Manuel Dillenz1, and Axel Groß1,2 — 1Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm — 2Helmholtz Institute Ulm (HIU) for Electrochemical Energy Storage, Helmholtzstraße 11, 89081 Ulm
The ionic conductivity of spinel host materials has been studied using first-principles electronic structure calculations. The band-gap underestimation in density-functional theory has been corrected using the Hubbard U correction to the GGA Hamiltonian. In particular, we studied the influence of the metal distribution in the spinel materials and the ion concentration on the diffusion process. We carefully analyze the electronic and geometrical factors that determine the ion mobility and find an interesting correlation between ion concentration, lattice constant and the energetic ordering of magnesium insertion into tetrahedral and octahedral sites. Furthermore, we provide a mechanistic picture of the processes underlying Mg insertion and diffusion.
The work has been supported by the DFG through Germany’s Excellence Cluster EXC-2154, project 422053626.