Fig. 2: Computed Na-ion transport properties of Na1+xZr2SixP3−xO12 bulk based on kinetic Monte Carlo simulations. | Nature Communications

Fig. 2: Computed Na-ion transport properties of Na1+xZr2SixP3−xO12 bulk based on kinetic Monte Carlo simulations.

From: Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes

Fig. 2

Calculated Na+ diffusivity (a), conductivity (b), Haven’s ratio (c) and averaged correlation factor (d) of Na1+xZr2SixP3−xO12 at several temperatures: 373 (dark blue circles), 473 (orange squares) and 573 (red triangles) K, respectively. In panel (b), the computed ionic conductivities are compared with the experimental values of this work (Supplementary Fig. 6) at selected temperatures. Experimental values in (b) from this work are depicted with light blue (373 K), yellow (473 K), and red (573 K) crosses belonging to the same Na1+xZr2SixP3−xO12 compositions but of pellets with different compacities (>70 and >90%, see legend). An exhaustive comparison with our and previous experimental values of ionic conductivities is shown in Supplementary Fig. 6. The gray band in panel (b) shows the interval of confidence of our predictions at 573 K, which is lower in magnitude than the variance of Na-ion conductivities observed experimentally (Supplementary Fig. 6).

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