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Anisotropy of the solid-liquid interface properties of the Ni-Zr B33 phase from molecular dynamics simulation

TitleAnisotropy of the solid-liquid interface properties of the Ni-Zr B33 phase from molecular dynamics simulation
Publication TypeJournal Article
Year of Publication2015
AuthorsWilson, SR, Mendelev, MI
JournalPhilosophical Magazine
Volume95
Pagination224-241
Date Published01
Type of ArticleArticle
ISBN Number1478-6435
Accession NumberWOS:000347689000007
Keywordsalloy, crystal-growth, free-energy, interface, metals, model, molecular dynamics simulation, semi-empirical potentials, solid-liquid, solidification, system, transition
Abstract

Solid-liquid interface (SLI) properties of the Ni-Zr B33 phase were determined from molecular dynamics simulations. In order to perform these measurements, a new semi-empirical potential for Ni-Zr alloy was developed that well reproduces the material properties required to model SLIs in the Ni50.0Zr50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni50.0Zr50.0 alloy is B33 (apart from a small fraction of point defects), in agreement with the experimental phase diagram. The SLI properties obtained using the developed potential exhibit an extraordinary degree of anisotropy. It is observed that anisotropies in both the interfacial free energy and mobility are an order of magnitude larger than those measured to date in any other metallic compound. Moreover, the [010] interface is shown to play a significant role in the observed anisotropy. Our data suggest that the [010] interface simultaneously corresponds to the lowest mobility, the lowest free energy and the highest stiffness of all inclinations in B33 Ni-Zr. This finding can be understood by taking into account a rather complicated crystal structure in this crystallographic direction.

DOI10.1080/14786435.2014.995742
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Structures and Dynamics