Speaker
Description
Through recent years, the importance of functional energy materials has increased due to challenges originated by the climate change, which can be mitigated by transitioning from fossil-fuel to green technologies. Considering this, solid-state batteries have emerged as a promising candidates for technological application towards this energy revolution [1]. However, the ionic conductivity, which in batteries is related to the electric power and time of charge, still requires an improvement to reach real-life applications.
In this work we present the SUPER2 project, which aims to investigate the ionic diffusion mechanism of solid-state superionic conductors at the atomic-scale. Our goal is to create a robust but accessible methodology for data analysis and computational simulations, focusing our attention on the polarization analysis of neutron quasi-elastic coherent scattering. This methodology will be tested by studying the ionic diffusion mechanism of selected well-known ionic compounds, taking advantage of the improvements on experimental [2] and computational
techniques [3], to access longer time and spatial scales.
As a starting point to test our methodology, preliminary results obtained for the ionic conductor Li6.5La3Zr1.5Nb0.5O12 will be presented. Temperature dependent inelastic neutron scattering measurements found broad acoustic phonons even at T = 100 K. Geometry optimization calculations, using density functional theory, have been attempted, although the Li vacancies are unstable and difficult the convergence of the calculations.
References:
[1] Funke, Klaus. Science and technology of advanced materials 14.4 (2013): 043502.
[2] Kosata, J., et al. Physica B: Condensed Matter 551 (2018): 476-479.
[3] Duff, Andrew Ian, et al. Computer Physics Communications 293 (2023): 108896.
