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

TitleA unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals
Publication TypeJournal Article
Year of Publication2016
AuthorsWilson, SR, Mendelev, MI
JournalJournal of Chemical Physics
Volume144
Pagination144707
Date Published04
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000374774000046
Keywordsanisotropy, chemistry, embedded-atom method, physics, radial-distribution function, structural model, systems, vapor interface
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). Published by AIP Publishing.

DOI10.1063/1.4946032
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Structures and Dynamics

Alternate JournalJ. Chem. Phys.