Dresden 2017 – wissenschaftliches Programm
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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].
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