About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Ab-Initio Thermodynamics of Multi-component Refractory Alloys
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Author(s) |
Yann Muller, Anirudh Raju Natarajan |
On-Site Speaker (Planned) |
Yann Muller |
Abstract Scope |
Precipitation-hardened refractory alloys are attractive candidates for high-temperature applications. Although refractory alloys have high melting points, they typically have a high density, poor oxidation resistance, insufficient yield strength, and low ductility. One strategy that is being actively explored to enhance the mechanical properties of refractory alloys is precipitation hardening. Alloying elements and heat treatment conditions must be carefully chosen to enable the formation of a desirable microstructure comprised of fine precipitates embedded within a disordered matrix phase. In this talk, we will utilize first-principles electronic structure calculations and statistical mechanics techniques to discern precipitation mechanisms in high-entropy refractory alloys. High-throughput computations and rigorous Monte-Carlo simulations will be employed to elucidate the thermodynamics of precipitate formation in refractory alloys. Design rules informed by our first-principles models will be leveraged to guide alloy designers towards alloy chemistries and processing conditions with superior thermal and mechanical properties. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Phase Transformations |