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Solid-liquid interface free energies of pure bcc metals and B2 phases

TitleSolid-liquid interface free energies of pure bcc metals and B2 phases
Publication TypeJournal Article
Year of Publication2015
AuthorsWilson, SR, Gunawardana, K, Mendelev, MI
JournalJournal of Chemical Physics
Volume142
Pagination134705
Date Published04
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000352646300039
Keywordsanisotropy, computer-simulation, crystal-growth, fluids, interatomic potentials appropriate, interface, molecular-dynamics simulation, repulsive forces, solidification, structural model, vapor
Abstract

potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Moreover, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data. (C) 2015 AIP Publishing LLC.

DOI10.1063/1.4916741
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Structures and Dynamics