| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
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| Presentation Title |
Simulation of Grain Growth with Molecular Dynamics Using Converted Experimental Data |
| Author(s) |
Meizhong Lyu, Zipeng Xu, Elizabeth Holm, Gregory Rohrer |
| On-Site Speaker (Planned) |
Meizhong Lyu |
| Abstract Scope |
Many studies on the theory of three-dimensional grain growth depend on computer simulations due to the inherent challenges of experimental methods, such as limitations in characterization resolution and the presence of impurities. Computer simulations are capable of modeling grain boundary motion in pure materials and can easily extract detailed microstructural features. Unlike other mesoscale methods, molecular dynamics (MD) simulations do not rely on assumptions about grain boundary migration mechanisms and eliminate interference from impurities that might exist in experimental samples. In this study, we developed a method to convert voxel-based structures from experimental data into atom-based structures for use as initial configurations in MD simulations. When comparing the MD simulation results with experimental data, we observed distinct features of grain growth in nickel polycrystals. The correlation between grain boundary velocity and curvature matched the conclusions drawn from the experiments. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |