| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Multi-Principal Element Alloys IV: Mechanical Behavior
|
| Presentation Title |
Investigation of Short-Range Order and Its Impact on Mechanical Properties of AlCoCrFeNi High-Entropy Alloys Using Atomistic Simulations and Data Analytics |
| Author(s) |
Seungha Shin, Md Abdullah Al Hasan, Peter Liaw |
| On-Site Speaker (Planned) |
Seungha Shin |
| Abstract Scope |
Recent investigations, both computational and experimental, have revealed that short-range orders (SRO) impact the physical properties of high-entropy alloys (HEAs). Nevertheless, there remains a notable gap in comprehensive investigations into the correlation between SRO and the various HEA properties. Therefore, the effect of alloying concentration and short-range order on the properties of AlCoCrFeNi HEAs, especially mechanical strength, was investigated using density functional theory, molecular dynamics, hybrid molecular dynamics/Monte Carlo simulations, and modern data analytics. Correlation analysis was performed to determine the importance of the input features while evaluating the HEA properties. Several machine learning (ML) algorithms were trained using atomic compositions and SRO parameters to predict the properties. Finally, a performance comparison among the ML models was conducted, and the best predictive models were discussed. This research contributes to a comprehensive understanding of the SRO-property relationship, aiding in the design of HEAs with improved mechanical strength and desired thermodynamic properties. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Entropy Alloys, Modeling and Simulation, Mechanical Properties |