| About this Abstract |
| Meeting |
3rd World Congress on High Entropy Alloys (HEA 2023)
|
| Symposium
|
HEA 2023
|
| Presentation Title |
Local Order Average-atom Approach for Simulating Refractory High Entropy Alloys |
| Author(s) |
Chloe Alexandra Zeller, Ellad B. Tadmor |
| On-Site Speaker (Planned) |
Chloe Alexandra Zeller |
| Abstract Scope |
Refractory high-entropy alloys (RHEAs) are characterized by their high service temperature and superior strength and are thus promising materials for harsh-environment aerospace applications, such as exhaust nozzles and thermal protection materials on hypersonic vehicles. High-fidelity molecular dynamics (MD) simulations are a promising approach for predicting the thermomechanical response of RHEAs, however large simulations are required to obtain good statistics to account for local chemical fluctuations that can have a large effect on properties. To reduce system size, Average-Atom (AA) interatomic potentials, where interactions between species are weighted according to their occurrence probability in a random alloy, have been used to predict phase averages of properties of interest. We extend this approach by accounting for local ordering in multicomponent alloys, i.e. preferential short-range arrangements of atomic species. Using this new Local Order Average-Atom (LOAA) approach, we study the effect of local ordering on the mechanical properties of prototypical multicomponent systems. |
| Proceedings Inclusion? |
Planned: Metallurgical and Materials Transactions |