Publication date: 10th April 2024
The fundamentals of ion migration in crystalline ionic solids are well established. Ion migration is essentially a classical process, owing to the high masses of the ions. It is mediated by point defects, either vacancies or interstitials. It is thermally activated, exhibiting Arrhenius behaviour, with an activation enthalpy of defect migration that varies, according to the ion that is moving and the crystal structure in which the ion is moving, from a fraction of an eV to several eV.
Determining experimentally for a specific material the point defect that is responsible for ion migration and its associated migration enthalpy are challenging tasks. Computer simulations have proved extremely helpful in this regard, by providing data for closely controlled systems, by aiding the interpretation of experimental data and by providing atomic-scale insights. Caution needs to be exercised, however, in performing simulations and in using them to interpret experimental data. In this presentation, focussing on ion migration in crystalline solids, I will examine various themes from this intersection of experiment and simulation for which caution is required.
This work has been supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation): within the Sonderforschungsbereich (collaborative research centre) SFB 917, "Nanoswitches"; within the Sonderforschungsbereich (collaborative research centre) SFB 1548, "FLAIR" (Fermi Level Engineering applied to oxide electroceramics); within the Schwerpunktprogramm (priority programme) SPP 1959, "Fieldsmatter". This project also received funding from the European Union's Horizon2020 research and innovation program under grant agreement No. 101017709 (“Epistore”).
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