Surface effects on atomic diffusion in a superionic conductor: A molecular dynamics study of lithium oxide

► We investigate by molecular dynamics the changes induced by a surface in atomic diffusion in lithium oxide. ► Our results are analyzed plane by plane in the direction perpendicular to the {111} surface. ► The equality of the interstitial and vacancy atomic-fractions found in the bulk is not verified in the topmost two planes. ► The highest lithium jump-frequency is not obtained in the terminal plane but in the following one.