About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
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Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Thermodynamic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW Refractory High-entropy Alloys from First-principles Calculations |
Author(s) |
Danielsen Moreno, Chelsey Z. Hargather |
On-Site Speaker (Planned) |
Chelsey Z. Hargather |
Abstract Scope |
Refractory high-entropy alloys (RHEAs) strong candidates for use in high-temperature engineering applications. As such, their thermodynamic properties need to be studied. In the present work, thermodynamic properties are calculated for six single-phase, BCC RHEAs. First-principles calculations based on density functional theory are used for the calculations, and special quasirandom structures are used to represent the random solid solution nature of the RHEAs. A code for the finite temperature using the Debye-Gruneisen model is written and employed. Amongst the quaternary RHEAs, the presence of Zr contributes to higher entropy. At lower temperatures, Zr contributes to higher heat capacity and thermal expansion, possibly due to its valence band structure. Amongst the quinary systems, the presence of Mo, W and/or V causes the RHEA to have a lower thermal expansion. Finally, when comparing the systems with the TaTiV core, the addition of Al increases thermal expansion, while the removal of Zr lowers it. |
Proceedings Inclusion? |
Planned: |
Keywords |
High-Entropy Alloys, High-Temperature Materials, |