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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Thermodynamic and Kinetic Modeling of Yttrium and Ytterbium Refractory Oxyphosphates
Author(s) Rahim M. Zaman, Konrad Burkmann, Seungyun Ryu, Takamitsu Suzuki, William T. Riffe, Jared Matteucci, Qijun Hong, Sergey V. Ushakov, Alexandra Navrotsky, Patrick E. Hopkins, Elizabeth J. Opila, Bi-Cheng Zhou
On-Site Speaker (Planned) Rahim M. Zaman
Abstract Scope The Y2O3-P2O5 phase diagram and oxygen diffusion kinetics in xenotime YPO4 and YbPO4 are modeled for the design of thermal protection systems and environmental barrier coatings. Research objectives include performance of density functional theory (DFT) calculations for thermochemical properties of yttrium oxyphosphates, development of CALculation of PHAse Diagrams (CALPHAD) models of the Y2O3-P2O5 system in conjunction with experimental thermochemical and phase transformation data, and performance of DFT calculations of the oxygen vacancy formation energies, migration barriers, and diffusion coefficients in YPO4 and YbPO4. Estimated thermochemical properties include formation enthalpies, heat capacities, and absolute entropies, used as inputs into the CALPHAD models. The Y2O3-P2O5 phase diagram is refined based on new computational and experimental data. Diffusion kinetics in YPO4 and YbPO4 are compared to existing data of isostructural ZrSiO4 and show that both phosphates are favorable candidates for oxidation protection.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, High-Temperature Materials, Phase Transformations

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