Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Nickel-Zirconium (Ni-Zr) Alloys, Compounds, and MixturesS.R. Wilson and M.I. Mendelev, "Anisotropy of the solid-liquid interface properties of the Ni-Zr B33 phase from molecular dynamics simulation," Philosophical Magazine 95, 224-241 (2015). DOI: 10.1080/14786435.2014.995742
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 2 Jul. 2014. He 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. (Note: updated text on 13 Nov. 2014 to replace "NiZr2 alloy" with "Ni-Zr alloys".)
Updated 27 Apr 2015 to include publication information.
Format: EAM/FS setfl
New! Computed Properties: 2015--Wilson-S-R--Ni-Zr
M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho and C.Z. Wang, "Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy," Phil. Mag. 92, 4454-4469 (2012). DOI: 10.1080/14786435.2012.712220
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 26 Oct. 2010. He noted that the potential is designed to simulate liquid/glass properties and solidification in the NiZr2 alloy. The potential utilizes the potentials for pure Ni (Ni1_Mendelev_2010.eam.fs, manuscript in preparation) and Zr (Zr_2.eam.fs, M.I. Mendelev and G.J. Ackland (2007)).
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. The reference for Ni has also been updated from Ni1_Mendelev_2010.eam.fs to that of Ni1_Mendelev_2012.eam.fs to reflect the updated publication status of the Ni potential.
Format: EAM/FS setfl
New! Computed Properties: 2012--Mendelev-M-I--Ni-Zr
Date created: October 5, 2010 | Last updated: December 18, 2017