| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys IX: Structures and Modeling
|
| Presentation Title |
Using Large Scale Ab Initio Computing to Predict and Understand High Entropy Alloys Formation |
| Author(s) |
Geoffroy Hautier, Georgios Bokas, Wei Chen, Stéphane Gorsse, Antoine Hilhorst, Pascal Jacques |
| On-Site Speaker (Planned) |
Geoffroy Hautier |
| Abstract Scope |
High entropy alloys (HEA) offer a new “playing field” for metallurgy and materials discovery. The enormous phase space to explore makes however a purely experimental approach difficult. In this presentation, we will present an approach based on large scale, high-throughput ab initio computation coupled to regular solution models to model the thermodynamic stability of HEAs. Using this model, we search among the 80,000 possible equimolar compositions formed by 27 elements to identify the possible single-phase HEAs. We use our model to predict novel HEAs that we confirm experimentally. Finally, we show how our database can be used to understand the factors driving HEAs formation and what type of elemental combinations can lead to the stabilization of multi-component single-phase solid solutions. |
| Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |