× Updated! Potentials that share interactions are now listed as related models.
 
Citation: F. Fischer, G. Schmitz, and S.M. Eich (2019), "A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential", Acta Materialia, 176, 220-231. DOI: 10.1016/j.actamat.2019.06.027.
Abstract: In this atomistic study on the copper–nickel system, a new embedded-atom alloy potential between copper and nickel is fitted to experimental data on the mixing enthalpy, taking available potentials for the pure components from literature. The resulting phase boundaries of the new potential are in very good agreement with a recent CALPHAD prediction. Using this new potential, a high angle symmetrical tilt Σ5 and a coherent Σ3 twin grain boundary (GB) are chosen for a systematic investigation of equilibrium GB segregation in the semi-grandcanonical ensemble at temperatures from 400 K to 800 K. Applying thermodynamically accurate integration techniques, the GB formation energies are calculated exactly and as an absolute value for every temperature and composition, which also enables the evaluation of GB excess entropies. The thorough thermodynamic model of GBs developed by Frolov and Mishin is excellently confirmed by the simulations quantitatively, if the impact of both segregation and GB tension on the change in GB formation energy is accounted for. In the case of the Σ3 coherent GB, it turns out that the change in GB formation energy at low temperatures is for the most part attributed to the GB tension, while segregation only has a small influence. This demonstrated effect of GB tensions should also be taken into account in the interpretation of experiments.

EAM tabulated functions (2019--Fischer-F--Cu-Ni--table--ipr1)
Notes: These files were provided by Felix Fischer (Universität Stuttgart) on March 3, 2020 and posted with his permission.
File(s): superseded


LAMMPS pair_style eam/alloy (2019--Fischer-F--Cu-Ni--LAMMPS--ipr1)
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Notes: These files were provided by Felix Fischer (Universität Stuttgart) on August 7, 2020 and posted with his permission.
File(s): superseded


LAMMPS pair_style eam/alloy (2019--Fischer-F--Cu-Ni--LAMMPS--ipr2)
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Notes: This file was provided by Felix Fischer (Universität Stuttgart) on August 13, 2020 and posted with his permission.This version takes the low distance elemental interactions to match the ones in the hosted parameter files for the parent potentials.
File(s): superseded


EAM tabulated functions (2019--Fischer-F--Cu-Ni--table--ipr2)
Notes: These files were provided by Felix Fischer (Universität Stuttgart) on March 13, 2021 and posted with his permission. This version uses the corrected Ni interaction from 2004--Mishin-Y--Ni-Al--LAMMPS--ipr2 that ensures the energy of isolated Ni atoms is zero.
File(s):
LAMMPS pair_style eam/alloy (2019--Fischer-F--Cu-Ni--LAMMPS--ipr3)
See Computed Properties
Notes: This file was provided by Felix Fischer (Universität Stuttgart) on March 13, 2021 and posted with his permission. This version uses the corrected Ni interaction from 2004--Mishin-Y--Ni-Al--LAMMPS--ipr2 that ensures the energy of isolated Ni atoms is zero.
File(s):
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), 035404. 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)
See Computed Properties
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)
See Computed Properties
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):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the same files as 2013--Onat-B--Cu-Ni--LAMMPS--ipr2.
Link(s):
Citation: B.-J. Lee, and J.-H. Shim (2004), "A modified embedded atom method interatomic potential for the Cu–Ni system", Calphad, 28(2), 125-132. DOI: 10.1016/j.calphad.2004.06.001.
Abstract: A semi-empirical interatomic potential, the MEAM, has been applied to obtain an interatomic potential for the Cu–Ni system, based on the previously developed potentials for pure Cu and Ni. The procedure for the determination of potential parameter values is presented. It is shown that the potential describes the basic thermodynamic properties and alloy behaviors of the fcc solid solution (enthalpy of mixing, miscibility gap and lattice parameter) in good agreement with CALPHAD calculation and experimental information. It is also shown how the CALPHAD calculation (enthalpy of mixing) can be used for optimization of the interatomic potential parameters.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(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.

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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):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the Cu file from 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the Ni file from 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022