| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Optimizing Grain Boundary Structures With LAMMPS Using Evolutionary Algorithms |
| Author(s) |
Jarin French, Chaitanya Bhave, Larry Aagesen, Yifeng Che |
| On-Site Speaker (Planned) |
Jarin French |
| Abstract Scope |
Grain boundary structure optimization is an important part of materials modeling. Current methods for grain boundary structure optimization involve inefficient, time-consuming processes that do not fully explore the interface parameter space. Evolutionary algorithms have recently been demonstrated to be effective at determining both stable and metastable grain boundary interface structures. In this work we demonstrate the use of the Dakota optimization software coupled with the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software to determine optimized grain boundary structures. We demonstrate that just a few parameters, (i) boundary plane fraction of atoms, (ii) relative grain displacement, and (iii) atomic displacement vectors are sufficient to explore much of the grain boundary structure parameter space. The efficacy of this approach is demonstrated on an FCC Cu system, a BCC Fe system, and a UO2 fluorite system. The computational cost is compared against the gamma-surface sampling approach to demonstrate performance improvement. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Other |