| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys IX: Structures and Modeling
|
| Presentation Title |
Predicting High Entropy Alloy Behavior: What We Can Learn from Non-empirical Approaches |
| Author(s) |
James R. Morris |
| On-Site Speaker (Planned) |
James R. Morris |
| Abstract Scope |
The challenges of predicting novel alloy compositions from purely theoretical standpoints remains a challenge, particularly for compositionally complex materials. We review several approaches, from the point of view of using first-principles calculations, and describe successes and remaining challenges from several approaches, in light of existing experimental data. Of particular interest are heuristic approaches that provide prediction of single-phase compositions, more rigorous approaches that tackle the thermodynamics from a more fundamental point of view, and simulation approaches that provide further insight into the behaviors. We examine the strengths and weaknesses of each approach, to indicate directions where these may be utilized and improved upon. Of particular interest is moving beyond “which composition may form a solid solution,” to recognizing the importance of underlying thermodynamic realities that affect the temperature- and composition-dependent transformations of these materials. |
| Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |
| Keywords |
High-Entropy Alloys, Computational Materials Science & Engineering, Modeling and Simulation |