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Citation: B. Onat, and S. Durukanoğlu (2013), "An optimized interatomic potential for Cu–Ni alloys with the embedded-atom method", Journal of Physics: Condensed Matter, 26(3), 35404. DOI: 10.1088/0953-8984/26/3/035404.
Abstract: We have developed a semi-empirical and many-body type model potential using a modified charge density profile for Cu–Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The potential is determined by fitting to experimental and first-principles data for Cu, Ni and Cu–Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic constants, diatomic bond lengths and bond energies. The generated potentials were tested by computing a variety of properties of pure elements and the alloy of Cu, Ni: the melting points, alloy mixing enthalpy, lattice specific heat, equilibrium lattice structures, vacancy formation and interstitial formation energies, and various diffusion barriers on the (100) and (111) surfaces of Cu and Ni.

LAMMPS pair_style eam/alloy (2013--Onat-B--Cu-Ni--LAMMPS--ipr1)
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s): superseded


LAMMPS pair_style eam/alloy (2013--Onat-B--Cu-Ni--LAMMPS--ipr2)
Notes: This file was taken from openKIM model EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_004. It features more tabulation points and higher cutoffs for both rho and r.
File(s):
Citation: S.M. Foiles (1985), "Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method", Physical Review B, 32(12), 7685-7693. DOI: 10.1103/physrevb.32.7685.
Abstract: The surface composition of Ni-Cu alloys has been calculated as a function of atomic layer, crystal face, and bulk composition at a temperature of 800 K. The results show that the composition varies nonmonotonically near the surface with the surface layer strongly enriched in Cu while the near-surface layers are enriched in Ni. The calculations use the embedded-atom method [M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] in conjunction with Monte Carlo computer simulations. The embedding functions and pair interactions needed to describe Ni-Cu alloys are developed and applied to the calculation of bulk energies, lattice constants, and short-range order. The heats of segregation are computed for the dilute limit, and the composition profile is obtained for the (100), (110), and (111) surfaces for a variety of bulk compositions. The results are found to be in accord with experimental data.

LAMMPS pair_style eam (1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1)
Notes: These files were obtained from the December 9, 2007 LAMMPS distribution. According to Stephen M. Foiles, they differ from the original formulations in the following ways: a) The fcc is upper case in one and lower case in the other. b) The comment in the LAMMPS distribution for Ni_smf7.eam incorrectly lists it as being for the NiPd alloys rather than NiCu alloys. The potential file has been updated with "NiCu" to reflect the second comment.
File(s):
Date Created: October 5, 2010 | Last updated: October 05, 2018