About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Measuring Solid-Liquid Interfacial Properties
Outside of Equilibrium |
| Author(s) |
Meizhong Lyu, Elizabeth Holm |
| On-Site Speaker (Planned) |
Meizhong Lyu |
| Abstract Scope |
Solid-liquid interfacial energy and its anisotropy can be determined through both experimental and simulation methods. However, obtaining high-precision interfacial characteristics from experiments poses significant challenges. Almost all the values have been obtained either by indirect interpretations of the experiment or by purely theoretical approaches. In this study, we developed and validated a novel computational methodology for determining solid-liquid interfacial energy and mobility using the Energy-Conserving Orientational (ECO) force within molecular dynamics simulations. By combining simulations with and without ECO force, both interfacial energy and mobility can be determined through solving the equation system. The analysis across the temperature range of 1350 K to 1525 K (0.86 to 0.97 Tm) revealed that the solid-liquid interfacial energy exhibits a complex, non-monotonic temperature dependence. The calculated values show a good agreement with previously reported experimental and computational values. In contrast, interfacial mobility exhibits a consistent increase with temperature. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |