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https://doi.org/10.1038/s41598-022-21561-1
Title: | Direct calculation of the ionic mobility in superionic conductors | Authors: | Carvalho, Alexandra Negi, Suchit Neto, Antonio H Castro |
Keywords: | Science & Technology Multidisciplinary Sciences Science & Technology - Other Topics SOLID-STATE ELECTROLYTE AB-INITIO SILVER DIFFUSION AG+ IONS DYNAMICS CRYSTAL CONDUCTIVITY BATTERIES IODIDE |
Issue Date: | 19-Nov-2022 | Publisher: | NATURE PORTFOLIO | Citation: | Carvalho, Alexandra, Negi, Suchit, Neto, Antonio H Castro (2022-11-19). Direct calculation of the ionic mobility in superionic conductors. SCIENTIFIC REPORTS 12 (1). ScholarBank@NUS Repository. https://doi.org/10.1038/s41598-022-21561-1 | 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, 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. | Source Title: | SCIENTIFIC REPORTS | URI: | https://scholarbank.nus.edu.sg/handle/10635/242883 | ISSN: | 2045-2322 2045-2322 |
DOI: | 10.1038/s41598-022-21561-1 |
Appears in Collections: | Elements Staff Publications |
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