| About this Abstract |
| Meeting |
2025 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 |
| On-Site Speaker (Planned) |
Joe Smith |
| Abstract Scope |
Recent and current works demonstrate the profound impact chemical short range order (CSRO) can have on the properties of multi-principal element alloy (MPEA) systems, near-equiatomic alloys of four or more elements which naturally exhibit vast configurational spaces of local atomic environments. Due to the intractability of sampling this space experimentally or with first-principles simulations, such as DFT, much attention has been given to fitting accurate and efficient interatomic potentials on such systems. Due to the complex and nuanced nature of CSRO, however, assessing the performance of such potentials is challenging. In this talk, we will consider the archetypical system Cu-Au known to exhibit both short- and long-range ordering transitions, assessing and comparing the performance of traditional and state-of-the-art potentials at capturing the interatomic interactions that lead to emergent CSRO behaviour. This sheds light on important factors to consider when creating and assessing potentials for more chemically complex systems. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, High-Entropy Alloys |