SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 6: Transport in Materials: Ion, Charge and Heat Transport
MM 6.2: Vortrag
Montag, 27. März 2023, 10:30–10:45, SCH A 118
Fast ion conduction in glassy and crystalline phases of Na3PS4: Insight from a machine-learning potential molecular dynamics study — •YuTao Li, Tabea Huss, Carsten Staacke, Karsten Reuter, and Christoph Scheurer — Fritz-Haber-Institute of the Max-Planck-Society
Its earth-abundance and chemical similarity makes sodium a promising substitute for lithium in future, sustainable solid-state batteries. In that respect the sodium thiophosphate (NaPS) material class has proven to provide electrolytes with high ionic conductivities [1]. Similar to the lithium thiophosphate (LiPS) material class, the NaPS class is characterized by a high degree of structural variety. It limits the transferability of ab initio studies, which are restricted to small model systems or short time scales for more complex models. Machine learning force-fields (ML-FF) provide a computationally cheaper yet sufficiently accurate alternative.
We have previously reported on a universal ML-FF for the whole LiPS material class [2]. In this work, we now develop a related ML-FF for glassy and crystalline phases of Na3PS4. Using the obtained ML-FF, we probe sodium ion conductivity in the glassy and crystalline phases. We systematically compare ion conductivity in LiPS vs. NaPS, and disentangle cation and anion dynamics in both material classes. Our aim is to understand the influence of stoichiometry and thiophosphate microchemistry on phase stability and ion conductivity.
[1] A. Hayashi et al., J. Power Sources 258, 420 (2014).
[2] C.G. Staacke et al., Nanomaterials 12, 2950 (2022).