| About this Abstract |
| Meeting |
TMS Specialty Congress 2025
|
| Symposium
|
The 7th International Congress on 3D Materials Science (3DMS 2025)
|
| Presentation Title |
Incorporating Experimental Data Into Molecular Dynamics: A Method for Voxel-Atomic Structure Conversion |
| Author(s) |
Meizhong Lyu, Zipeng Xu, Gregory Rohrer, Elizabeth Holm |
| On-Site Speaker (Planned) |
Meizhong Lyu |
| Abstract Scope |
Many studies on three-dimensional grain growth depend on computer simulations due to the inherent challenges of experimental methods, such as limitations in characterization resolution and impurities. Computer simulations can model grain boundary motion in pure materials and capture detailed microstructural features. Unlike other mesoscale methods, molecular dynamics (MD) simulations do not rely on assumptions about grain boundary migration mechanisms. The existing methods of constructing computational microstructures from experimental data typically involve defining a surface mesh. However, the construction of a surface mesh from data points introduces a certain level of error, which may have an impact on the precision of the constructed atomic-scale microstructure. In this study, we developed a method to convert voxel-based structures from experimental data into atom-based structures for initial configurations in MD simulations. When comparing the MD simulation results with experimental data, we observed typical features of grain growth in nickel polycrystals. |
| Proceedings Inclusion? |
Undecided |