Fig. 6
Oxygen vacancy migration in Sr0.0625Bi0.9375VO3.96875. a Snapshots from MD simulation at 1400 °C showing long-range oxygen vacancy migration involving V2O7-dimer breaking and reforming. b Scatter plot of oxide ion positions roughly corresponding to the dimension in a from MD simulation. The V2O7-dimer breaking and reforming results in long-range diffusion paths (marked by dashed lines). Blue and red dots denote oxide ions originally at O1 and O2 sites, respectively. The Bi, Sr, V, and some O ions are omitted for clarity. c Calculated MSD values of Sr, Bi, V, and O atoms as function of time from the MD simulation at 1400 °C. The inset shows the MSD values for O atoms originally at sites O1 and O2, which are close to each other indicating that both oxygen sites participate equally in the oxide ion migration
