| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
O-28: Solute Partition at Solid-liquid Interface of Binary Alloy by Molecular Dynamics Simulation |
| Author(s) |
Kensho Ueno, Yasushi Shibuta |
| On-Site Speaker (Planned) |
Kensho Ueno |
| Abstract Scope |
We present a simple approach to calculate the solute partition at the solid–liquid interface of binary alloy from molecular dynamics simulation. Solidus and liquidus compositions are successfully derived from the equilibrium composition at the solid–liquid interface, which agrees well with equilibrium solid and liquid composition from the conventional Metropolis Monte-Carlo simulation. It is significant in this study to present a simple approach of the estimation of partition-based properties including interfacial dynamics since it is not straightforward for conventional Monte-Carlo simulations to treat the solute partition and the interfacial dynamics simultaneously. Our simple technique can be expanded to the examinations of various interfacial properties easily. For example, composition dependence of the solid–liquid interfacial energy of the binary alloy can be examined on the basis of compositions including solute partition. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |