About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Propagation and Quantification of Microstructural Uncertainty in Molecular Dynamic Simulations of Polycrystalline Nickel |
Author(s) |
Meizhong Lyu, Anqi Qiu, Elizabeth Holm |
On-Site Speaker (Planned) |
Meizhong Lyu |
Abstract Scope |
Uncertainty quantification (UQ) and uncertainty propagation (UP) have received attention as they relate to the validity and robustness of simulation-based materials research; however, the sensitivity of the evolution trajectory to the initial conditions is not well-understood even in such familiar processes as polycrystalline grain growth. In an initial Molecular Dynamics (MD) study of four-grain junction decomposition (i.e. the T1 topological transformation), we found that the direction of decomposition depends on the random velocity seed. In other words, atomic-scale uncertainty resulted in macroscopically different outcomes. In this study, we demonstrate and quantify the uncertainty associated with the initial velocity of atoms in MD simulations of grain growth in polycrystalline nickel. We find that UP at the atomic scale can alter grains' growth or shrinkage trajectory at the microstructural scale; this has significant implications for comparing simulation results with experiments. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, |