| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys IX: Structures and Modeling
|
| Presentation Title |
Efficient First-principles Methods of Calculating Stacking Fault Energies in High Entropy Alloys: Comparison of FCC and BCC Lattices |
| Author(s) |
Joshua Strother, Alexandra Scheer, Chelsey Z. Hargather |
| On-Site Speaker (Planned) |
Chelsey Z. Hargather |
| Abstract Scope |
Due to their unusual structure and composition, high entropy alloys (HEAs) have favorable properties such as high service temperatures, strength, and ductility, making them potential candidates for high performance engineering material applications. In the present work, first-principles based calculations using density functional theory (DFT) were used to analyze stacking fault energies (SFE) in candidate BCC and FCC single-phase quinary HEA systems. Special quasi-random structures (SQS) and the GGA-PBE exchange correlation functional were used. “Twinning-sense” and “non-twinning-sense” stacking faults (SF) on the (112) plane, with ABCDEFA stacking, were investigated. Two methods for making the calculations more efficient were employed: a lower ordering averaging method on a quinary’s constituent ternary systems, and the use of inferential statistics to apply predictive error bars on a subset of the global population. Results are compared to known literature where available, and the implications for using both methods for HEA database development are discussed. |
| Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |
| Keywords |
High-Entropy Alloys, High-Temperature Materials, Other |