About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithms Development in Materials Science and Engineering
|
| Presentation Title |
Computational Approaches for Estimating Chemical Potential Differences in Non-Dilute Random Alloys |
| Author(s) |
Subah Mubassira, Cliff Hirt, Shuozhi Xu |
| On-Site Speaker (Planned) |
Subah Mubassira |
| Abstract Scope |
Non-dilute random alloys (NDRAs) are an emerging class of materials attracting interest for their exceptional mechanical, thermal, and chemical properties enabled by the near-equiatomic mixing of multiple principal elements. A key factor influencing their thermodynamic stability and performance is local chemical ordering, which features non-random atomic arrangement. Accurate atomistic modeling of this ordering requires calculating chemical potential differences (CPDs) between elements, which govern atomic exchanges and equilibrium configurations. However, determining CPDs in compositionally complex systems is computationally demanding. In this work, we investigate two methods for computing CPDs in NDRAs: The brute force and Widom insertion methods. The brute-force approach iteratively adjusts species-specific CPDs until the desired equilibrium composition. While the Widom insertion method estimates CPDs through virtual atomic swaps between species, enabling efficient sampling without composition changes. We assess the accuracy of the Widom method across different thermodynamic regimes—including 0 K, 300 K, 2000 K, and 3000 K—considering both solid and liquid phases. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, High-Entropy Alloys, Other |