Dependence of solid-liquid interface free energy on liquid structure

被引：16
|
作者：
Wilson, S. R. [1 ]
Mendelev, M. I. [1 ]
机构：
[1] Ames Lab, Div Engn & Mat Sci, Ames, IA 50011 USA
来源：
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2014年 / 22卷 / 06期
关键词：
molecular dynamics simulation; solid-liquid interface; semi-empirical potentials; INTERATOMIC POTENTIALS APPROPRIATE; RADIAL-DISTRIBUTION FUNCTION; VAPOR INTERFACE; MELTING-POINT; AL; MODEL; METALS; SOLIDIFICATION; SEGREGATION; SIMULATION;
D O I：
10.1088/0965-0393/22/6/065004
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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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页数：12
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