| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys IX: Structures and Modeling
|
| Presentation Title |
Ab Initio Modeling on the Elastic Properties of Al-Co-Cr-Fe-Ni High Entropy Alloys: A Case Study with FCC Phase |
| Author(s) |
Songge Yang, Jize Zhang, Yu Zhong |
| On-Site Speaker (Planned) |
Songge Yang |
| Abstract Scope |
The Al-Co-Cr-Fe-Ni system has been one of the most thoroughly studied systems in high entropy alloys (HEAs) due to their promising mechanical properties. However, the prediction of mechanical properties in this system with full composition range could be challenging purely based on experiments. In the current study, the high-throughput ab initio modeling is proceeded to predict the elastic properties of the quinary FCC Al-Co-Cr-Fe-Ni HEA single crystals by using special quasi-random structure (SQS) approach. The predictions will start with pure elements of Al-Co-Cr-Fe-Ni system and will be continued with binaries, ternaries, quaternaries, and finally the quinary compositions. More than 100 compositions were simulated. After that, the elastic property database of the FCC phase in this system will be contoured based on the calculated results from the ab initio calculations as well as the machine-learning method. |
| Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |