About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
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Symposium
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Frontiers in Solidification: An MPMD Symposium Honoring Jonathan A. Dantzig
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Presentation Title |
Molecular Dynamics Simulations of Solid-liquid Interfaces: A Progress Report |
Author(s) |
Jeffrey J. Hoyt |
On-Site Speaker (Planned) |
Jeffrey J. Hoyt |
Abstract Scope |
The capillary fluctuation method (CFM) has emerged as an effective atomistic simulation tool to investigate thermodynamic properties of solid-liquid interfaces. In this work the application of the CFM to binary alloys, and in particular the temperature dependence of the excess interfacial free energy, is discussed. In most alloys the interfacial energy decreases with decreasing temperature, which is consistent with Spaepen’s negative entropy model for pure systems. However, in Cu-Zr and Al-Sm, both glass forming alloys, the interfacial energy rises dramatically with a decrease of temperature. A possible explanation for the unusual temperature dependence in terms of the atomistic structure of the solid-liquid interface will be presented. In addition, the link between the interface structure and the unusual temperature dependence will be discussed using Gibbsian excess interfacial quantities. |
Proceedings Inclusion? |
Planned: |
Keywords |
Solidification, Phase Transformations, Modeling and Simulation |