| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Bayesian Interference of Solid-liquid Interface Properties Out of Equilibrium Based on Phase-field and Molecular Dynamics Simulations |
| Author(s) |
Munekazu Ohno, Yukimi Oka, Shinji Sakane, Tomohiro Takaki, Yasushi Shibuta |
| On-Site Speaker (Planned) |
Tomohiro Takaki |
| Abstract Scope |
The phase-field model is an effective tool for simulating microstructural evolution during solidification in alloy systems. It is important for prediction of solidification microstructure to obtain accurate values for solid-liquid interfacial properties such as interfacial energy, interfacial mobility and their anisotropy parameters. Rapidly growing high-performance computing techniques bring the reachable scale of molecular dynamics (MD) simulations to the level of small microstructures, enabling the “on-the-fly” use of information from MD and phase-field simulations in collaboration with data science. In this study, the ensemble Kalman filter (EnKF), a method of data assimilation, is applied to estimation of interfacial parameters for the phase-field simulation from microstructural process obtained by the MD simulation for isothermal solidification in pure Fe. It will be shown that the solid-liquid interfacial energy, interfacial mobility and their anisotropy parameters can be simultaneously estimated based on EnKF. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |