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...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
Nature Portfolio
2022-11-01
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Series: | Scientific Reports |
Online Access: | https://doi.org/10.1038/s41598-022-21561-1 |