About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
|
| Presentation Title |
Synthetic Driving Force Molecular Dynamics Method for Calculating Solid-Liquid Interfacial Properties In and Out of Equilibrium |
| Author(s) |
Meizhong Lyu, Elizabeth A. Holm |
| On-Site Speaker (Planned) |
Elizabeth A. Holm |
| Abstract Scope |
In this study, we propose a novel computational method for measuring solid-liquid interfacial properties at the equilibrium melting temperature and in supercooled melts. By introducing a synthetic driving force that opposes the combined effects of curvature and undercooling, we establish a system of equations that allows the simultaneous extraction of interfacial energy and mobility from molecular dynamics simulations. We validate this approach for nickel over a temperature range from 0.86 to 1.0 of the melting temperature. While the temperature dependence of the solid-liquid interfacial energy is non-monotonic, the interfacial mobility exhibits two regimes of Arrhenius behavior. There is some evidence of a structural transformation at about 0.92 of the melting temperature. These results compare well to previous simulations and experimental measurements. We conclude that this method offers a robust and direct atomistic approach for calculating off-equilibrium interfacial properties without requiring thermodynamic integration or auxiliary simulation. |