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

Wilson, S. R.; Mendelev, M. I.

doi:10.1080/14786435.2014.995742

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

Journal Article · Thu Jan 08 00:00:00 EST 2015 · Philosophical Magazine (2003, Print)

DOI:https://doi.org/10.1080/14786435.2014.995742· OSTI ID:1239832

Wilson, S. R. ^[1]; Mendelev, M. I. ^[1]

Ames Lab., Ames, IA (United States)

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 Ni_50.0Zr_50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni_50.0Zr_50.0alloy 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 [0 1 0] interface is shown to play a significant role in the observed anisotropy. Our data suggest that the [0 1 0] 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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1239832

Report Number(s):: IS--J 8908

Journal Information:: Philosophical Magazine (2003, Print), Journal Name: Philosophical Magazine (2003, Print) Journal Issue: 2 Vol. 95; ISSN 1478-6435

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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