| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
|
| Presentation Title |
On the Aleatoric Uncertainty and Uncertainty Propagation in Molecular Dynamics Simulation of Grain Growth |
| Author(s) |
Meizhong Lyu, Zipeng Xu, Gregory Rohrer, Elizabeth Holm |
| On-Site Speaker (Planned) |
Meizhong Lyu |
| Abstract Scope |
In Molecular Dynamics (MD) simulations, aleatoric (inherent) uncertainty is introduced through the random assignment of initial atomic velocities. An initial MD study of four-grain junction decomposition (i.e., the T1 topological transformation) revealed that the chosen velocity seed can influence the decomposition outcomes. In MD simulations of normal grain growth, uncertainties at the atomic scale can affect the trajectories of grain growth or shrinkage and topological events at the microstructural level. Within a polycrystalline microstructure, we postulate that aleatoric uncertainty, exemplified by variations in initial atomic velocities across simulation ensembles, influences early-stage topological transformations and yields statistically significant late-stage variations. To quantify this effect, we utilize a model system of Kelvin cells to analyze aleatoric uncertainty associated with topological components (quadruple points, triple lines, and grain boundaries) and grain size during the grain growth process. |