| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Bulk Metallic Glasses XX
|
| Presentation Title |
Development and Application of an Atomic Cluster Expansion Potential for the CuZr System |
| Author(s) |
Niklas Leimeroth, Karsten Albe, Jochen Rohrer |
| On-Site Speaker (Planned) |
Niklas Leimeroth |
| Abstract Scope |
Molecular dynamics simulations play a key role in understanding atomistic mechanisms in bulk metallic glasses, but were limited by the accuracy of employed classic interatomic potentials. Novel machine learning potentials allow for near DFT accuracy simulations over a wide configuration space, enabling a precise description of crystalline and amorphous structures as well as interfaces. Therefore, we developed an atomic cluster expansion potential for the prototypical CuZr metallic glass system that accurately reproduces the energy landscape of the system over the whole compositional range. We applied our improved potential to investigate the amorphization of crystalline nanolayers between amorphous phases and the mechanical properties of glasses with precipitates. Additionally we tested the accuracy of the potential regarding thermodynamic properties by calculating a phase diagram for the system using the calphy code. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Machine Learning, Modeling and Simulation, Other |