| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Multi-Principal Element Alloys IV: Mechanical Behavior
|
| Presentation Title |
Factors Affecting Calculated Properties of High-Entropy Alloys (HEAs) Using Density Functional Theory |
| Author(s) |
Chelsey Z. Hargather, Danielsen Moreno, Christopher Lafferty, Joshua Strother, Peter Liaw |
| On-Site Speaker (Planned) |
Chelsey Z. Hargather |
| Abstract Scope |
The calculation of properties of high-entropy alloys (HEAs) presents many challenges when using first-principles calculations based on density functional theory (DFT). While special quasirandom structures (SQS) are a solution for representing single phase solid solutions, questions remain as to the number of atomic configurations required to properly represent the structure. Furthermore, DFT+SQS calculations are expensive and scale exponentially with supercell size, the presence of defects, and magnetic considerations. Using Vienna ab-initio Simulation Package, an overview of the effects of various calculation parameters on resulting properties of single-phase HEAs are explored. For example, the use of inferential statistics to provide confidence in calculated stacking fault energy of AlNbTaTiV is investigated. Second, the effect of the exchange-correlation function and supercell size on diffusion parameters in CoCrNi are discussed. Finally, the effect of supercell shape and atomic configuration permutations on elastic properties of six refractory HEAs are explored. |
| Proceedings Inclusion? |
Planned: |