Regensburg 2022 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session 2
MM 18.1: Poster
Tuesday, September 6, 2022, 17:30–20:00, P2
Thermal transport properties of sodium superionic conductors from molecular dynamics simulations — •Insa de Vries, Freya Hallfarth, Helena Osthues, and Nikos Doltsinis — Institut für Festkörpertheorie, Westfälische Wilhelms-Unviersität Münster, Germany
Improvements of energy storage systems include the usage of sustainable and low-cost materials. In the case of electrolytes for solid state batteries, this is true for sodium superionic conductors due to the high availability of sodium especially compared to lithium based systems. A proper and safe integration of the electrolyte into battery cells also requires taking into account its thermal properties. Due to the ionic motion enabled by the open crystal structure of the electrolyte, in addition to electronic and phononic parts, a diffusive part also contributes to thermal transport. It is thus important to determine activation barriers for ionic motion and diffusion mechanisms, as they affect the thermal properties.
Equilibrium atomistic molecular dynamics simulations were performed of NaZr2P3O12 and Na3Zr2Si2PO12 using a pair potential by Kumar and Yashonath [1]. Besides identifying ionic diffusion pathways, diffusion constants and thermal transport properties were calculated for various temperatures and compared to results from first principles molecular dynamics.
[1] P. P. Kumar and S. Yashonath, J. Am. Chem. Soc. 124, 3828 (2002)