About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Theory and Design of Metallic Glasses
|
| Presentation Title |
Prediction of Glass Formation Ability With the Use of the Universal Potential MACE-MPA |
| Author(s) |
Nicholas Humphrey, Matthew Witman, Mark Wilson, Michael Foster, Vitalie Stavila |
| On-Site Speaker (Planned) |
Nicholas Humphrey |
| Abstract Scope |
Glass formation ability (GFA) of materials has been studied for well over 80 years, with computational studies ongoing for over two decades. The short time scale of DFT and the difficulty in training of classical potentials have severely limited the community’s ability to investigate GFA. We leverage the universal potential MACE-MPA, which has been trained on DFT structures of the materials project and other databases, to understand the GFA and stability of high entropy alloys. We simulate up to 1.5 ns/day with 500 atoms by running quenching simulations at 10<sup>12-14</sup> K/s and quantify the stability of these fast quenched alloys, and we showcase a workflow to quantify the GFA of any glassy material that is made of any of the 89 elements described by MACE-MPA. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Modeling and Simulation |