Dresden 2017 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 28: Transport I - atomic transport

MM 28.2: Vortrag

Dienstag, 21. März 2017, 10:30–10:45, IFW D

Novel method to predict effects of structural changes on energy barriers 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 renewed attention because of their compositional diversity, particularly 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. Small changes in structure cause changes in the energy barrier. We model this using the second-order force constant matrices at the ground state and at the saddle point, and have developed a method to calculate the new ground state, the new saddle point state and thus the new energy barrier without performing a new NEB calculation. We propose a method to find the new force constant matrices and their corresponding eigenvalues at the new extrema. We validate this method using several materials eg. Na6 Sc4 ( SiO4 ) ( PO4 )5 [2].
H.Y.P. Hong, Mat. Res. Bull. 11, 173-182 (1976).
M. Guin and F. Tietz, J. Power Sources 273, 1056 (2015).

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2017 > Dresden