研究目的
Investigating the oxygen-ionic conductivity in LaCoO3?δ films through first-principles-based molecular dynamics simulations and transition state calculations.
研究成果
The oxygen-deficient regions in LaCoO3?δ films are crucial for achieving high oxygen-ionic conductivity, with a proposed diffusion highway showing a low energy barrier. This defect-assisted mechanism offers a pathway to developing high ionic conducting materials in nonstoichiometric perovskites.
研究不足
The study focuses on theoretical simulations and lacks experimental validation. The practical application of LaCoO3?δ films in devices may face challenges related to material degradation and precise control of oxygen vacancy ordering.
1：Experimental Design and Method Selection:
Integrated method of density functional theory and first-principles molecular dynamics (FPMD) simulations.
2：Sample Selection and Data Sources:
LaCoO3?δ films constructed by introducing oxygen defects in LaCoO3 bulk.
3：List of Experimental Equipment and Materials:
Vienna Ab initio Simulation Package (VASP), projector-augmented plane wave (PAW) approach, generalised gradient approximation (GGA) with the PBE functional.
4：Experimental Procedures and Operational Workflow:
Geometry optimization, FPMD simulations at various temperatures, transition state calculations using climbing-image nudged elastic band (cNEB) method.
5：Data Analysis Methods:
Mean square displacement (MSD) calculations, Arrhenius plot fitting for activation barrier determination.
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