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Meeting

2024 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Point Defects and Diffusion in Refractory Carbides from First-principles Calculations

Author(s)

Indiras Khatri, Raj Koju, Yuri Mishin

On-Site Speaker (Planned)

Yuri Mishin

Abstract Scope

Refractory carbides, such as TaC and HfC, are candidates for ultra-high temperature applications. Knowledge of diffusion coefficients in such carbides is essential for optimizing the synthesis and processing routes and predicting creep deformation rates. We present a computational study of atomic transport in refractory carbides based on DFT calculations integrated with a statistical-mechanical model of point-defect disorder and a kinetic model of diffusion. The calculations predict equilibrium concentrations of point defects and their clusters as a function of temperature and chemical composition near stoichiometry. Diffusion coefficients are predicted for the single-vacancy, divacancy, and several other diffusion mechanisms. The computational methodology developed can be applied to diffusion calculations in other ordered compounds.

Proceedings Inclusion?

Planned:

Keywords

Modeling and Simulation, Ceramics, Computational Materials Science & Engineering

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