About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Atomistically Derived Interfacial Diffusivity for Multiscale Modeling of Alloy Solidification |
| Author(s) |
Yifan Cao, Raymundo Arroyave, Rodrigo Freitas |
| On-Site Speaker (Planned) |
Yifan Cao |
| Abstract Scope |
Solidification under far-from-equilibrium conditions governs microstructure evolution in advanced manufacturing, yet predictive mesoscale models depend heavily on accurate descriptions of solute transport at moving solid-liquid interfaces. Using large-scale atomistic simulations of alloy solidification, we quantify transport kinetics within finite-width interfaces under realistic growth conditions. As liquid atoms approach the interface, they develop solid-like order known as interface-induced ordering (IIO). This ordering suppresses solute transport where partitioning occurs, creating a kinetic bottleneck that limits accessible interfacial states during solidification. Atomistic measurements reveal interfacial diffusivities orders of magnitude lower than in the bulk liquid, explaining longstanding discrepancies between the Continuous Growth Model and experimentally observed solute trapping. Building on these results, we construct a nonequilibrium phase diagram directly from atomistic simulations and quantify interfacial diffusivity functions governing solute redistribution. These atomistically derived transport laws are incorporated into phase-field simulations, connecting nanoscale interfacial kinetics to mesoscale microstructure evolution during alloy solidification. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Solidification, Thin Films and Interfaces, Modeling and Simulation |