|About this Abstract
||MS&T23: Materials Science & Technology
||Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales V
||An Investigation on the Microstructural Uncertainty in Molecular Dynamic Simulations of Polycrystalline Nickel
||Meizhong Lyu, Anqi Qiu, Elizabeth Holm
|On-Site Speaker (Planned)
Uncertainty quantification and propagation have received attention as they relate to the validity and robustness of simulation-based materials research; however, the sensitivity of the evolutionary 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 velocity seed could affect the decomposition results. In this study, the aleatoric uncertainty is introduced by randomly assigned initial atomic velocity in parallel MD simulation of grain growth in polycrystalline nickel. We find that atomic scale can alter grains' growth or shrinkage trajectory and topological events at the microstructural scale; this indicates microstructural MD simulation results are probabilistic and has significant implications for comparing simulation results with experiments.