About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Magnetism and Magnetic Materials
|
| Presentation Title |
Atomistic modeling of grain boundaries in NdFeB magnets |
| Author(s) |
Flynn Walsh |
| On-Site Speaker (Planned) |
Flynn Walsh |
| Abstract Scope |
Grain-boundary phenomena control the coercivity of ubiquitous NdFeB magnets, but the atomic structures of these interfaces are not well established. This talk introduces atomistic modeling as a tool for studying the nanoscale thermodynamics of magnet grain boundaries. A new interatomic potential is developed to drive unconstrained Monte Carlo simulations that equilibrate interface structures under a range of conditions. Simulations address when grain boundaries are crystalline or amorphous and clarify the precise structures of ordered phases, which are compared with previous microscopy. The demonstrated techniques provide a computational approach to investigating strategies for replacing heavy rare-earth elements in magnet grain boundaries. Prepared by LLNL under Contract DE-AC52-07NA27344. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Magnetic Materials, Thin Films and Interfaces |