About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Local Chemical Ordering and Its Impact on Mechanical Behaviors, Radiation Damage, and Corrosion
|
| Presentation Title |
Can current interatomic potentials accurately reproduce observed local order? |
| Author(s) |
Joe Smith, Lewis Owen, Eleni Vasilaki, Christopher Race |
| On-Site Speaker (Planned) |
Joe Smith |
| Abstract Scope |
Recent work has demonstrated the profound impact chemical short range order (CSRO) can have on the properties of multi-principal element alloy (MPEA) systems. Due to the intractability of sampling the vast configurational spaces with first-principles simulations, much attention has been given to fitting accurate and efficient interatomic potentials on such systems. The complex and nuanced nature of CSRO, however, makes assessing the performance of such potentials challenging. In this talk, we will consider the archetypical Cu-Au system, known to exhibit both short- and long-range ordering transitions, as well as industrially relevant MPEA systems. Our goal is to assess and compare the performance of traditional and state-of-the-art potentials at capturing the atomic interactions that lead to emergent CSRO behaviour, suggesting crucial factors to consider when creating and assessing potentials for chemically complex systems. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Machine Learning |