About this Abstract |
Meeting |
TMS Specialty Congress 2024
|
Symposium
|
2nd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2024)
|
Presentation Title |
Assessing the Performance of Machine Learning Universal Interatomic Potentials on Intermetallic Systems |
Author(s) |
Giancarlo Trimarchi, Qing Chen |
On-Site Speaker (Planned) |
Giancarlo Trimarchi |
Abstract Scope |
A remarkable progress in the area of machine learning (ML) applied to materials modelling is the development of universal interatomic potentials such as M3GNet and CHGNet based on graph neural networks that can be applied to systems of any chemical composition. Here, we investigate whether these ML models predict the formation energies of structures typically found in intermetallic alloys with an accuracy comparable with that of DFT and thus could be viable sources of data for CALPHAD modelling. We take as test systems a wide range of binary structures formed by Al, Nb, Ti, and V, and give special attention to the performance of the models on configurations with the sigma-phase structure. Finally, we train new instances of these ML potentials on the original data sets augmented with DFT data on binary structures containing these elements and compare the performance of the original and custom-trained instances of the models. |
Proceedings Inclusion? |
Definite: Other |