| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Multi-Principal Element Alloys II
|
| Presentation Title |
Diffusion-activation Energy in CoCrNi, CoCrFeNiMn, and CoCrFeNiCu High-entropy Alloys from First-principles Calculations, with Comparison to Creep-activation Energy |
| Author(s) |
Christopher Lafferty, Peter Liaw, Chelsey Z. Hargather |
| On-Site Speaker (Planned) |
Chelsey Z. Hargather |
| Abstract Scope |
High-entropy alloys (HEAs) are potential candidates for high-performance engineering material applications. Creep is permanent, time-dependent inelastic deformation under applied stress, and is often the failure mechanism for structural engineering alloys in service applications. Diffusion behavior is an important contribution to secondary creep behavior. In the present work, first-principles calculations are employed to analyze activation energy for diffusion in the CoCrFeNiMn and CoCrFeNiCu HEAs and their constituent ternary systems. Widom-type substitution techniques are used. The relationship between the creep-activation energy and diffusion-activation energy in well studied systems, such as CoCrNi, is explored. Special quasi-random structures (SQS) are employed, and complications related to the structural complexity and magnetism when using first-principles techniques are discussed. Results are compared to known literature where available, and the importance of the calculations for novel alloy design are discussed. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, |