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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Oxygen ion diffusion at bixbyite/fluorite interfaces: Role of extrinsic and intrinsic oxygen vacancies
Author(s) Anish Rajesh More, Pratik P Dholabhai
On-Site Speaker (Planned) Anish Rajesh More
Abstract Scope Driven by clean energy demands, lowering solid oxide fuel cell (SOFC) temperatures necessitates a deeper understanding of ionic transport in ceramic oxide electrolytes. While prior studies link oxide interfaces and strain to oxygen vacancy energetics, the precise role of interfacial chemistry still remains obscure. In this work, we investigated the coherent bixbyite/fluorite heterostructure by isolating the effects of chemical heterogeneity across oxide interfaces and studied the impact of intrinsic as well as extrinsic oxygen vacancies on ionic transport. We developed a high-throughput atomistic simulation framework, computing thousands of oxygen vacancy formation energies and migration energy barriers. Leveraging this thermodynamic data, a kinetic lattice Monte Carlo model was developed to simulate oxygen vacancy diffusion. These results provide atomistic insights into how interface chemistry modulates vacancy formation and migration, revealing mechanisms governing ionic transport across thin film oxides electrolytes. This work establishes a data-driven pathway toward designing next-generation thin-film SOFC electrolytes.
Proceedings Inclusion? Planned:
Keywords Thin Films and Interfaces, Ceramics, Modeling and Simulation

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