Direct calculation of the ionic mobility in superionic conductors

Abstract

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-principles. The calculations are carried out in finite slabs of the material, where an electric field is applied and the dynamic response of the mobile ions is measured. We compare our results with those obtained from diffusion calculations, under the non-interacting ion approximation, and with experiment. This method is shown to provide good quantitative estimates for the ionic mobilities of two silver conductors, $$\alpha$$ α -AgI and $$\alpha$$ α -RbAg$$_4$$ 4 I$$_5$$ 5 . In addition to being convenient and numerically robust, this method accounts for ion-ion correlations at a much lower computational cost than exact approaches.

Basic guidelines of first-principles calculations for suitable selection of electrochemical Li storage materials: a review

“…Recently, a theoretical framework has been introduced to elucidate the phenomenon of ion drags in solids, establishing a correlation between a higher value of the parameter μ and fundamental characteristics such as reduced density and increased stiffness. 78,79…”

“…Recently, a theoretical framework has been introduced to elucidate the phenomenon of ion drags in solids, establishing a correlation between a higher value of the parameter m and fundamental characteristics such as reduced density and increased stiffness. 78,79 2.3.1 Field of application. It ensures safety through effective heat management, promotes efficient charge transfer, enables rapid charging, guides material selection and optimization, enhances interface understanding, and supports high-rate capabilities.…”