| About this Abstract |
| Meeting |
MS&T21: Materials Science & Technology
|
| Symposium
|
High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond II
|
| Presentation Title |
Using Large Scale Ab Initio Computing to Predict and Understand High Entropy Alloys Formation |
| Author(s) |
Geoffroy Hautier, G.B. Bokas, W. Chen, Stephane Gorsse, A. Hilhorst, P. 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, I will present an approach based on large scale, high-throughput 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. |