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cond-mat.mtrl-sci2022
Direct calculation of the ionic mobility in superionic conductors
Alexandra Carvalho, Suchit Negi, Antonio Helio Castro Neto
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first…
cond-mat.mtrl-sci2021
Microscopic theory of ionic motion in solid electrolytes
Aleksandr Rodin, Keian Noori, Alexandra Carvalho +1
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…