About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Advances in Multi-Principal Element Alloys III: Mechanical Behavior
|
Presentation Title |
Comprehensive Evaluation of Al-Co-Cr-Fe-Ni High-Entropy Alloys via Composition and Structural Analysis – Atomistic Simulations and Data Analytics |
Author(s) |
Seungha Shin, Md Abdullah Al Hasan, Peter Liaw |
On-Site Speaker (Planned) |
Seungha Shin |
Abstract Scope |
Since properties of high-entropy alloys (HEAs) are dependent on atomic composition and short-range atomic order (SRO), the effect of atomic composition and SRO on material properties need to be identified for effective design of HEA materials. In this work, we examined thermoelectric, thermodynamic, and mechanical properties of AlxCrCoFeNi HEAs, and their dependence on composition and short-range orders. Various properties of AlxCrCoFeNi HEAs with different compositions and SROs were calculated using the molecular dynamics and density functional theory. Through modern data analytics, such as correlation analysis and machine learning algorithms, the correlations of the composition and SRO with the HEA properties were more effectively identified, and surrogate models to predict the properties using the SRO and composition were developed. This study is expected to contribute to the effective design of HEAs with desired properties. |
Proceedings Inclusion? |
Planned: |
Keywords |
High-Entropy Alloys, Computational Materials Science & Engineering, |