| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Local Ordering in Materials and Its Impacts on Mechanical Behaviors, Radiation Damage, and Corrosion
|
| Presentation Title |
Correlation between Severe Cr Charge Density Distortion and Large Variation of Stacking Fault Energy in Ni-based HEAs |
| Author(s) |
Jacob Fischer, Gaurav Arora, Dilpuneet Aidhy |
| On-Site Speaker (Planned) |
Jacob Fischer |
| Abstract Scope |
While low stacking fault energy (SFE) in alloys is held responsible for twin boundary formation, the effect of alloy composition on SFE is not yet established. In this work, we use density functional theory (DFT) to elucidate the effect of composition and local chemical environments on SFE in face-centered cubic (FCC) Ni-based alloys. Specifically, we find that significant charge density distortion occurs in the presence of Cr atoms that lead to large (and unpredictable) variations in SFEs compared to other elements among the 3d transition metals. Bond length, density of states (DOS), and Bader charge of different nearest neighbor configurations are used to verify the correlation. In contrast, Co causes little charge density and lattice distortion; consequently, little SFE variation due to chemical randomness of Co is observed. These observations provide insights into the correlation between short-range order and SFE in NiCoCr. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Other, Mechanical Properties |