Research Paper#Materials Science, Solid-State Electrolytes, DFT Calculations🔬 ResearchAnalyzed: Jan 3, 2026 19:12
Phase Stability and Oxygen Vacancy Effects in Ceria-Based High-Entropy Oxides
Analysis
This paper uses first-principles calculations to understand the phase stability of ceria-based high-entropy oxides, which are promising for solid-state electrolyte applications. The study focuses on the competition between fluorite and bixbyite phases, crucial for designing materials with controlled oxygen transport. The research clarifies the role of composition, vacancy ordering, and configurational entropy in determining phase stability, providing a mechanistic framework for designing better electrolytes.
Key Takeaways
- •First-principles DFT calculations are used to study phase stability in Ce-based high-entropy oxides.
- •The study focuses on the competition between fluorite and bixbyite phases.
- •Compositional and vacancy-ordering effects are key drivers of phase transitions.
- •Configurational entropy stabilizes fluorite at lower vacancy concentrations and higher cerium content.
- •The research provides a framework for designing vacancy-tolerant oxide electrolytes.
Reference
“The transition from disordered fluorite to ordered bixbyite is driven primarily by compositional and vacancy-ordering effects, rather than through changes in cation valence.”