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Citation: S.R. Wilson, and M.I. Mendelev (2015), "Anisotropy of the solid-liquid interface properties of the Ni-Zr B33 phase from molecular dynamics simulation", Philosophical Magazine, 95(2), 224-241. DOI: 10.1080/14786435.2014.995742.
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 [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.

Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential is an updated version of the 2012 potential, and it was designed to simulate solidification of B2, B33, and C16 phases in Ni-Zr alloys. Updated previous note on 13 Nov. 2014 to replace "NiZr2 alloy" with "Ni-Zr alloys". Updated 27 Apr 2015 to include publication information.

LAMMPS pair_style eam/fs (2015--Wilson-S-R--Ni-Zr--LAMMPS--ipr1)
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 2 Jul. 2014.
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Citation: M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho, and C.Z. Wang (2012), "Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy", Philosophical Magazine, 92(35), 4454-4469. DOI: 10.1080/14786435.2012.712220.
Abstract: A new interatomic potential for the Ni–Zr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr2 liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr2 alloy. This potential has the C16 phase, being more stable than C11b phase in the NiZr2 alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquid–glass transformation in the NiZr2 alloy.

Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential is designed to simulate liquid/glass properties and solidification in the NiZr2 alloy. The potential utilizes the following interactions from other potentials: Ni = 2012--Mendelev-M-I--Ni and Zr = 2007--Mendelev-M-I--Zr-2. 31 May 2013: The reference was updated to reflect the publication status.

LAMMPS pair_style eam/fs (2012--Mendelev-M-I--Ni-Zr--LAMMPS--ipr1)
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 26 Oct. 2010. 31 May 2013: This reference was updated to reflect the publication status. The original file is Ni-Zr_Mendelev_2010.eam.fs, where only the first line is different.
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Date Created: October 5, 2010 | Last updated: October 02, 2018