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Title: A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals

Abstract

We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

Authors:
Publication Date:
OSTI Identifier:
22657924
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 14; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BCC LATTICES; FCC LATTICES; FREE ENERGY; HCP LATTICES; INTERFACES; MELTING POINTS; METALS; MOLECULAR DYNAMICS METHOD; SIMULATION

Citation Formats

Wilson, S. R., and Mendelev, M. I., E-mail: mendelev@ameslab.gov. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals. United States: N. p., 2016. Web. doi:10.1063/1.4946032.
Wilson, S. R., & Mendelev, M. I., E-mail: mendelev@ameslab.gov. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals. United States. doi:10.1063/1.4946032.
Wilson, S. R., and Mendelev, M. I., E-mail: mendelev@ameslab.gov. Thu . "A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals". United States. doi:10.1063/1.4946032.
@article{osti_22657924,
title = {A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals},
author = {Wilson, S. R. and Mendelev, M. I., E-mail: mendelev@ameslab.gov},
abstractNote = {We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).},
doi = {10.1063/1.4946032},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 14,
volume = 144,
place = {United States},
year = {2016},
month = {4}
}