2021/11/04 by Aleksandr Rodin, Rodin, Aleksandr, Keian Noori +5
Chemical Engineering · Chemistry · Engineering · #FOS: Physical sciences #Fuel Cells and Related Materials #Ionic liquids properties and applications #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Zeolite Catalysis and Synthesis
paper · pdf · doi:10.48550/arxiv.2111.02852
openalex publication_date 2021/11/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid electrolytes. Using ab initio calculations, we show that our formalism results in ionic mobilities consistent with experiments for several materials. Our work opens the possibility of developing solid electrolytes based on fundamental physical principles rather than empirical descriptions of the underlying processes.