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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Extending Metadynamics to Binary Alloys for Solid-Liquid Interfacial Energy Evaluation

Author(s)

Takumu Yamamura, Ryuhei Sato, Yasushi Shibuta

On-Site Speaker (Planned)

Takumu Yamamura

Abstract Scope

Solid-liquid interfacial energy is a crucial parameter for the solidification process. However, it is difficult to experimentally determine this value with high accuracy, especially for alloys. Therefore, this presentation introduces molecular dynamics simulation combined with metadynamics to obtain this value. Since previous metadynamics studies have been limited to pure materials, we have extended this approach to binary alloys. Metadynamics can derive the free energy surface of the system. For binary alloys, the obtained free energy surface has a convex downward shape in the solid-liquid coexistence region due to solute distribution. This convex downward shape makes it difficult to obtain the energy increase from the solid-liquid interface. However, when using two systems with different sizes, we can easily extract the energy increase from the solid-liquid interface even for binary alloys. This proposed method was verified for BCC and FCC structures as well as for interstitial and substitutional alloys.

Proceedings Inclusion?

Planned:

Keywords

Solidification, Modeling and Simulation,

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