| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Multi-Principal Element Alloys II
|
| Presentation Title |
Study of Short-Range Orders in Al-Co-Cr-Fe-Ni High-Entropy Alloys and Their Effects on Thermodynamic Properties – Atomistic Simulations and Data Analytics |
| Author(s) |
Seungha Shin, Md Abdullah Al Hasan, Peter Liaw, Dustin Gilbert |
| On-Site Speaker (Planned) |
Seungha Shin |
| Abstract Scope |
Short-range order (SRO) in high entropy alloys (HEAs) has been observed, but more studies are needed for comprehensive understanding of SROs and their effects on the material properties. In this work, we characterized the SROs of AlxCrCoFeNi HEAs with different atomic configurations using the Warren-Cowley parameter and calculated structural, mechanical and thermodynamic properties using the molecular dynamics and density functional theory. Modern data analytics, such as the correlation analysis and machine learning algorithms, were employed to find correlations of the SRO with the HEA properties (e.g., bulk modulus, thermal expansion coefficient, and lattice thermal conductivity) and to predict the properties using the SRO and machine learning. In this talk, the difference of SROs between two different phases of AlxCrCoFeNi (i.e., FCC and BCC) and the machine-learning predictions of the HEA properties will be presented. This study is expected to contribute to the effective design of HEAs with desired properties. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Entropy Alloys, Modeling and Simulation, Computational Materials Science & Engineering |