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Title: Dependence of solid-liquid interface free energy on liquid structure

The Turnbull relation is widely believed to enable prediction of solid–liquid interface (SLI) free energies from measurements of the latent heat and the solid density. Ewing proposed an additional contribution to the SLI free energy to account for variations in liquid structure near the interface. In the present study, molecular dynamics (MD) simulations were performed to investigate whether SLI free energy depends on liquid structure. Analysis of the MD simulation data for 11 fcc metals demonstrated that the Turnbull relation is only a rough approximation for highly ordered liquids, whereas much better agreement is observed with Ewing’s theory. A modification to Ewing’s relation is proposed in this study that was found to provide excellent agreement with MD simulation data.
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  1. Ames Laboratory
Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8460
Journal ID: ISSN 0965-0393
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Modelling and Simulation in Materials Science and Engineering; Journal Volume: 22; Journal Issue: 6
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
36 MATERIALS SCIENCE; molecular dynamics simulation, solid–liquid interface, semi-empirical potentials