| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond V
|
| Presentation Title |
Elastic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW RHEAs 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, particularly for resistance to creep. As such, elastic and thermodynamic properties of new RHEAs need to be understood before entering service. In the present work, thermodynamic properties, elastic constants, and moduli 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. Computational parameters, such as supercell size and atomic configurations of the SQS, are investigated. The elastic properties of all 24 atomic configurations of AlMoNbV were calculated and it was found that elastic constants had a standard deviation of up to 6.4%. MoNbTaVW, out of all six RHEAs studied had the highest bulk, shear and Young’s moduli, and lowest thermal expansion, giving promise to its use and utility in refractory settings. |