Investigation of ionic conduction mechanism of apatite-type fast ionic conductors from first principles

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An ionic conduction mechanism of apatite-type fast oxide ion conductors (La10(SiO4)6O3) was investigated by first principles calculations. Initially, most stable and metastable sites of interstitial oxide ions were analyzed, and diffusion pathways and their energy barriers between the most stable and metastable interstitial sites were calculated. The present calculations showed that interstitial oxide ions do not diffuse through the apatite-type crystal structure by an interstitial mechanism but via an interstitialcy mechanism.