Seminarium IF – prof.UAM dr hab. Kosma Szutkowski

Ladies and Gentlemen!

I would like to invite you to a seminar at the Institute of Physics, to be held on October 23^rd (Friday), 2026, at 12:30 in room 16. 

The speaker will be: 

dr hab. Kosma Szutkowski, prof. UAM

ORCID, Google Scholar

NanoBioMedical Centre, Adam Mickiewicz University, Poznań, Poland

Who will deliver a seminar entitled:

„ Mapping Long-Range 3D Lithium Diffusion in Solid Electrolytes Using PGSE NMR, XRD, and MD Simulations: From Model Hydrides to Advanced LGPS Superionic Conductors”

Lithium diffusion in solid electrolytes can be highly anisotropic, and the directions of fastest local motion do not necessarily determine the dimensionality of long-range transport. Lithium transport is investigated by combining ⁷Li pulsed-field gradient NMR (PGSE NMR), X-ray diffraction (XRD) with Rietveld refinement, and molecular dynamics (MD) simulations using MACE machine-learned interatomic potentials. The first part concerns LiBH₄ and LiBH₄–LiBr composites. PGSE NMR measurements are analysed in terms of the principal components of the diffusion tensor. Hexagonal LiBH₄ exhibits strongly anisotropic diffusion, while the LiBH₄–LiBr composite shows a predominantly planar NMR diffusion response. The results are compared with MD trajectories to examine the relationship between lithium displacements, diffusion anisotropy, and the connectivity of migration pathways. The second part focuses on LGPS (Li₁₀GeP₂S₁₂), a sulfide solid electrolyte with high room-temperature ionic conductivity. Experimental ⁷Li PGSE NMR measurements are compared with MD simulations employing MACE potentials. The resulting diffusion coefficients are in good agreement. Although the simulated trajectories contain substantial three-dimensional local motion, analysis of the diffusion tensor reveals a pronounced preferred migration direction, consistent with predominantly one-dimensional long-range transport obtained from diffusion NMR. The comparison of these systems illustrates why diffusion dimensionality cannot be inferred from crystal structure or local atomic trajectories alone. Combining diffusion NMR with atomistic simulations provides a means of distinguishing local lithium mobility from long-range transport and relating the measured diffusion coefficients to the underlying migration network. By linking experimentally measured lithium self-diffusion to atomistic migration pathways, this approach can help identify the structural factors that control long-range ionic transport and guide the development of solid electrolytes for next-generation batteries.

Best regards

Maciej Kozak