2022/09/22 by Alexandra Carvalho, Carvalho, Alexandra, Suchit Negi +4 · 2 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #FOS: Physical sciences #Ionic liquids properties and applications #Material Dynamics and Properties #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2209.10783
arxiv created 2022/09/22 · openalex publication_date 2022/09/22 · arxiv updated 2022/09/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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, α-AgI and α-RbAg4I5. In addition to being convenient and numerically robust, this method accounts for ion-ion correlations at a much lower computational cost than exact approaches.