skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
 [1];  [1]
  1. Ames Laboratory
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1166737
Report Number(s):
IS-J 8460
Journal ID: ISSN 0965-0393
DOE Contract Number:  
DE-AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 22; Journal Issue: 6; Journal ID: ISSN 0965-0393
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; molecular dynamics simulation, solid–liquid interface, semi-empirical potentials

Citation Formats

Wilson, S R, and Mendelev, M I. Dependence of solid-liquid interface free energy on liquid structure. United States: N. p., 2014. Web. doi:10.1088/0965-0393/22/6/065004.
Wilson, S R, & Mendelev, M I. Dependence of solid-liquid interface free energy on liquid structure. United States. doi:10.1088/0965-0393/22/6/065004.
Wilson, S R, and Mendelev, M I. Mon . "Dependence of solid-liquid interface free energy on liquid structure". United States. doi:10.1088/0965-0393/22/6/065004.
@article{osti_1166737,
title = {Dependence of solid-liquid interface free energy on liquid structure},
author = {Wilson, S R and Mendelev, M I},
abstractNote = {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.},
doi = {10.1088/0965-0393/22/6/065004},
journal = {Modelling and Simulation in Materials Science and Engineering},
issn = {0965-0393},
number = 6,
volume = 22,
place = {United States},
year = {2014},
month = {9}
}