About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Propagation of Microstructural Uncertainty in Molecular Dynamic Simulations of Grain Growth and Comparison with Experiment Data |
Author(s) |
Meizhong Lyu, Zipeng Xu, Elizabeth Holm, Gregory Rohrer |
On-Site Speaker (Planned) |
Meizhong Lyu |
Abstract Scope |
Uncertainty quantification and propagation are crucial considerations for ensuring the validity and robustness of simulation-based materials research; In our previous study employing parallel Molecular Dynamics(MD) simulations to investigate the grain growth of Nickel, we observed the propagation of aleatoric uncertainty, introduced by randomly assigned initial atomic velocity, from the atomic scale to microstructural scale. It led to the differentiation in the evolutionary trajectories of individual grains and the formation of annealing twins in several replicas. In this research, we incorporate experimental data of grain growth of Nickel into parallel MD simulations to facilitate a comparative analysis of the aleatoric uncertainty propagation. We are specifically interested in the influence of atomic-level velocity and structure at the grain boundary in microstructural evolution, aspects that are often neglected in experiments. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |