× Warning! 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.

× Updated! Potentials that share interactions are now listed as related models.

2019--Fischer-F-Schmitz-G-Eich-S-M--Cu-Ni

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File(s): superseded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)

See Computed Properties
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)

See Computed Properties
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):

Cu F(ρ) Cu_Ni_Fischer_2018_embed_1.txt
Ni F(ρ) Cu_Ni_Fischer_2018_embed_2.txt
Cu ρ(r) Cu_Ni_Fischer_2018_dens_1.txt
Ni ρ(r) Cu_Ni_Fischer_2018_dens_2.txt
Cu φ(r) Cu_Ni_Fischer_2018_pair_1_1.txt
Ni φ(r) Cu_Ni_Fischer_2018_pair_2_2.txt
Cu-Ni φ(r) Cu_Ni_Fischer_2018_pair_1_2.txt

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):

Cu_Ni_Fischer_2018.eam.alloy