| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales IV
|
| Presentation Title |
Propagation of 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, these concepts have not often been applied to microstructural evolution. 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 this study, we 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 the growth or shrinkage trajectory of grains at the microstructural scale; this has significant implications for comparing simulation results with experiments. |