Berlin 2018 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 63: Transport (Diffusion, conductivity, heat)
MM 63.4: Vortrag
Donnerstag, 15. März 2018, 16:30–16:45, TC 010
On bottleneck areas for ionic transport in NASICON materials — •Kaustubh Bhat, Stefan Blügel, and Hans Lustfeld — Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich GmbH, D-52425 Jülich, Germany
Among ionic conductors, NASICON [1] materials are receiving attention for large-scale energy storage applications. We first use the Nudged Elastic Band (NEB) method for calculating the energy barrier for sodium ion transport in Na6 Sc4 ( PO4 )6 (NSP). Experimental results point towards the existence of certain bottlenecks which reportedly determine the ionic conductivity of a given material [2]. We have developed a novel method using second order force constants to model the influence of these bottlenecks – interionic distances and in particular areas – to the migration barriers of sodium ions. Using our model we test the bottleneck hypothesis [3]. Furthermore, we use the information gained from the model to identify ionic substitutions to NSP that reduce the energy barrier.
H.Y.P. Hong, Mat. Res. Bull. 11, 173 (1976).
M. Guin and F. Tietz, J. Power Sources 273, 1056 (2015).
M. Guin, PhD Thesis, ISBN 978-3-95806-229-0 (2017)