Speaker
Description
Understanding ion transport across crystalline–amorphous interfaces is essential for advancing next-generation solid-state ionic conductors. In this study, we integrate synchrotron-based spectroscopic and diffraction techniques with large-scale machine learning potential (MLP) simulations to elucidate the microscopic ion transport mechanisms in a partially amorphized natural mineral electrolyte, In situ synchrotron X-ray diffraction and X-ray absorption fine structure (XAFS) analyses confirm the structural stability of the amorphous phase and reveal significant local distortions at the crystalline–amorphous interface. Pair distribution function (PDF) analysis and solid-state NMR further indicate a progressive redistribution of Na coordination environments, with the amorphous fraction reaching nearly 65%. Large-scale molecular dynamics simulations (>50,000 atoms) employing MLPs accurately reproduce the experimental PDFs and uncover a flattened ion-hopping energy landscape at the interface. The combination of surface-sensitive TEY-XAFS and atomistic modeling identifies partially amorphized Na–Na bonding networks as the primary channels facilitating rapid ion migration. This integrated experimental–computational framework—coupling synchrotron characterization with data-driven simulations—offers profound insights into interfacial ion transport and establishes a generalizable strategy for the rational design of high-performance solid electrolytes derived from natural minerals.
