Fig. 5: Molecular dynamics simulations study of CeNbO4+δ.
From: Modulated structure determination and ion transport mechanism of oxide-ion conductor CeNbO4+δ
Calculated MSD values of Ce3+/4+, Nb, and O atoms as a function of simulation time for CeNbO4 (a), CeNbO4.08 (b), CeNbO4.25 (c), and CeNbO4.33 (d) from the MD simulation at 1200 °C. Trajectory scatter plots for CeNbO4 (e, i), CeNbO4.08 (f, j), CeNbO4.25 (g, k), and CeNbO4.33 (h, l) at 1200 °C where cyan, blue, and red dots represent Ce3+/4+, Nb5+, and O2− atoms, respectively.
