A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr) - Institut de chimie de la matière condensée de Bordeaux Accéder directement au contenu
Article Dans Une Revue Journal of Power Sources Année : 2023

A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)

Résumé

This study systematically investigates the vacancy formation energy, diffusivity, and ionic conductivity of the Ln2NiO4+δ (Ln=La, Nd, Pr, and δ=0.125) compound using the ab initio approach. Specifically, the impact of thermal expansion on the oxygen transport properties is considered, using a combination of quasi-harmonic approximation (QHA) and a linear regression model to study and reproduce the temperature-dependent properties of Ln2NiO4+δ. Overall, the predictions are in excellent agreement with previous theoretical studies in the literature. It is confirmed that the ionic transport properties of the Ln2NiO4+δ are not dominated by oxygen vacancy diffusion due to the high vacancy formation energy. Additionally, the interstitialcy

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Matériaux
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Dates et versions

hal-04112388 , version 1 (31-05-2023)

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Songge Yang, Guangchen Liu, Yueh-Lin Lee, Jean-Marc. Bassat, Jacinthe Gamon, et al.. A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr). Journal of Power Sources, 2023, 576, pp.233200. ⟨10.1016/j.jpowsour.2023.233200⟩. ⟨hal-04112388⟩
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