Regensburg 2025 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.39: Poster
Montag, 17. März 2025, 18:30–20:30, P1
Exploring Ionic Diffusion and Heat Transport Mechanisms in NASICON Materials: A Molecular Dynamics Study — •Insa F. de Vries and Nikos L. Doltsinis — Institute of Solid State Theory, University of Münster, Wilhelm-Klemm-Straße 10, 48149 Münster
In recent years, sodium-ion batteries have emerged as both a potential replacement and a complement to traditional lithium-ion based energy storage systems [1]. However, ensuring the safety and reliability of any future battery system requires a controlled modelling and a thorough understanding of the thermal conduction characteristics, especially with respect to preventing overheating during operation.
Our study uses molecular dynamics calculations on members of the Na1+xZr2SixP3−xO12 family with different stochiometries (x=2.6, 3.4 and 3.8). For each stochiometry we use different cell geometries characterised by an order parameter. In order to reveal the influence of the sodium ion mobility on the heat transport, we calculate key transport properties, namely the sodium diffusion coefficient and the thermal conductivity. We start from a pre-established interatomic potential [2] and calculate the thermal conductivity using a Green-Kubo approach. We find that it peaks for the compounds with x=3.4. Increased diffusion caused by small variations in the parameterisation of the sodium-oxygen interaction leads to simultaneous, equally directed changes in the thermal conductivity.
[1] J. Janek, W.G. Zeier, Nat. Energy 2023, 8, 230
[2] P. Kumar & S. Yashonath, J. Am. Chem. Soc. 2002, 124, 3828
Keywords: Thermal Conductivity; NASICON; Molecular Dynamics; Diffusion