About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Two-dimensional Metadynamics for Deriving Solid-liquid Interfacial Energy |
| Author(s) |
Takumu Yamamura, Ryuhei Sato, Yasushi Shibuta |
| On-Site Speaker (Planned) |
Takumu Yamamura |
| Abstract Scope |
Accurately determining solid-liquid interfacial energy is critical for understanding phase transformations. One method to obtain this value is by using metadynamics, which can derive the free energy surface of the system during molecular dynamics simulations. However, conventional metadynamics often faces challenges in evaluating solid-liquid interfacial energy due to finite-size effects in small systems. Although increasing the simulation cell size can theoretically solve this problem, it introduces large hysteresis in the free energy surface. To overcome this issue, we propose a two-dimensional metadynamics approach. By tracking the number of solid atoms and introducing an additional parameter to describe the shape of the liquid phase, this method explicitly distinguishes the pathways for liquid phase formation from those for solidification. Our results demonstrate that this two-dimensional framework successfully suppresses the hysteresis problem, enabling the accurate determination of solid-liquid interfacial energy even in large-scale systems. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Solidification, Computational Materials Science & Engineering, Modeling and Simulation |