Please use this identifier to cite or link to this item:
https://doi.org/10.1038/s41598-022-21561-1
DC Field | Value | |
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dc.title | Direct calculation of the ionic mobility in superionic conductors | |
dc.contributor.author | Carvalho, Alexandra | |
dc.contributor.author | Negi, Suchit | |
dc.contributor.author | Neto, Antonio H Castro | |
dc.date.accessioned | 2023-07-07T02:29:50Z | |
dc.date.available | 2023-07-07T02:29:50Z | |
dc.date.issued | 2022-11-19 | |
dc.identifier.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 | |
dc.identifier.issn | 2045-2322 | |
dc.identifier.issn | 2045-2322 | |
dc.identifier.uri | https://scholarbank.nus.edu.sg/handle/10635/242883 | |
dc.description.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. | |
dc.language.iso | en | |
dc.publisher | NATURE PORTFOLIO | |
dc.source | Elements | |
dc.subject | Science & Technology | |
dc.subject | Multidisciplinary Sciences | |
dc.subject | Science & Technology - Other Topics | |
dc.subject | SOLID-STATE ELECTROLYTE | |
dc.subject | AB-INITIO | |
dc.subject | SILVER DIFFUSION | |
dc.subject | AG+ IONS | |
dc.subject | DYNAMICS | |
dc.subject | CRYSTAL | |
dc.subject | CONDUCTIVITY | |
dc.subject | BATTERIES | |
dc.subject | IODIDE | |
dc.type | Article | |
dc.date.updated | 2023-07-06T06:14:37Z | |
dc.contributor.department | CENTRE FOR ADVANCED 2D MATERIALS | |
dc.description.doi | 10.1038/s41598-022-21561-1 | |
dc.description.sourcetitle | SCIENTIFIC REPORTS | |
dc.description.volume | 12 | |
dc.description.issue | 1 | |
dc.published.state | Published | |
Appears in Collections: | Elements Staff Publications |
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Direct calculation of the ionic mobility in superionic conductors.pdf | 1.76 MB | Adobe PDF | OPEN | Published | View/Download |
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