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...

Full description

Bibliographic Details
Main Authors: Alexandra Carvalho, Suchit Negi, Antonio H. Castro Neto
Format: Article
Language:English
Published: Nature Portfolio 2022-11-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-022-21561-1