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 appli...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Nature Portfolio
2022-11-01
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| Edice: | Scientific Reports |
| On-line přístup: | https://doi.org/10.1038/s41598-022-21561-1 |
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