About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
H-4: Thermodynamic and Elastic Properties of Body-centered-cubic Refractory, High-entropy Alloys: NbTaTiV, TaNbHfZrTi, VNbMoTaW |
Author(s) |
Danielsen Eduardo Moreno, Chelsey Hargather |
On-Site Speaker (Planned) |
Danielsen Eduardo Moreno |
Abstract Scope |
Body-centered cubic (BCC) refractory high-entropy alloys (HEAs) are potential candidates for high-performance engineering material applications. At high temperatures, these HEAs show potential to outperform traditional engineering alloys such as nickel-base superalloys. By implementing first principles calculations based on density functional theory, thermodynamic and elastic properties of several refractory HEA systems are investigated. Special quasirandom structures are employed, and the thermodynamic properties are calculated with a Debye model code written for this study. Thermodynamic properties such as entropy, enthalpy, heat capacity, and thermal expansion as a function of temperature are presented, as well as elastic properties such as elastic constants, bulk, shear, and Young’s moduli, and Poisson’s ratio. The BCC refractory HEAs in this study are NbTaTiV, TaNbHfZrTi, and VNbMoTaW. The results are compared to experimental or computational values from the existing literature for validation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, High-Temperature Materials |