Fig. 4: AIMD simulations of the Li-ion transport. | Nature Communications

Fig. 4: AIMD simulations of the Li-ion transport.

From: Atomic-scale study clarifying the role of space-charge layers in a Li-ion-conducting solid electrolyte

Fig. 4

a, b Optimized models of Li0.33La0.56TiO3 (a) and Li0.66La0.56TiO3 (b) viewed along <110>p. The 3c interstitial sites are marked by dashed circles. c Arrhenius plots of the calculated diffusion coefficients D for Li0.33La0.56TiO3 and Li0.66La0.56TiO3. The diffusion coefficients at 500, 575, 650, and 750 K were obtained directly from AIMD simulations, and those at 300 K were inferred by fitting the high-temperature data using the Arrhenius relationship.

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