• 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 properties and melting. 31 May 2013: This reference was updated to reflect the publication status.

    Related Models:
  • LAMMPS pair_style eam/fs (2012--Mendelev-M-I--Ni--LAMMPS--ipr1)
    See Computed Properties
    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 properties and melting. 31 May 2013: The parameter file was renamed from Ni1_Mendelev_2010.eam.fs to Ni1_Mendelev_2012.eam.fs and the first line in the file's header was updated to reflect the publication status. Mikhail Mendelev approved this change. Update 19 July 2021: The contact email in the file's header has been changed.
    File(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Mendelev-M-I--Ni--LAMMPS--ipr1.
    Link(s):
Date Created: October 5, 2010 | Last updated: November 20, 2024