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Citation: C. Wu, B.-J. Lee, and X. Su (2017), "Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems", Calphad, 57, 98-106. DOI: 10.1016/j.calphad.2017.03.007.
Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Fe-Ni, Cr-Ni and Fe-Cr-Ni systems using previously developed MEAM potentials of Fe and Ni and a newly revised potential of Cr. The potential parameters were determined by fitting the experimental data on the enthalpy of formation or mixing, lattice parameter and elastic constant. The present potentials generally reproduced the fundamental physical properties of the Fe-Ni and Cr-Ni alloys. The enthalpy of formation or mixing of the disordered phase at finite temperature and the enthalpy of mixing of the liquid phase are reasonable in agreements with experiment data and CALPHAD calculations. The potentials can be combined with already-developed MEAM potentials to describe Fe-Cr-Ni-based multicomponent alloys. Moreover, the average diffusivities in the unary, some binary and ternary alloys were simulated based on present potential. Good agreement is obtained in comparison with experimental data.

LAMMPS pair_style meam (2017--Wu-C--Ni-Fe--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
Citation: G. Bonny, R.C. Pasianot, and L. Malerba (2009), "Fe-Ni many-body potential for metallurgical applications", Modelling and Simulation in Materials Science and Engineering, 17(2), 025010. DOI: 10.1088/0965-0393/17/2/025010.
Abstract: A many-body interatomic potential for the Fe–Ni system is fitted, capable of describing both the ferritic and austenitic phase. The Fe–Ni system exhibits two stable ordered intermetallic phases, namely, L10 FeNi and L12 FeNi3, that are key issues to be tackled when creating a Fe–Ni potential consistent with thermodynamics. A procedure, based on a rigid lattice Ising model and the theory of correlation functions space, is developed to address all the intermetallics that are possible ground states of the system. While controlling the ground states of the system, the mixing enthalpy and defect properties were fitted. Both bcc and fcc defect properties are compared with density functional theory calculations and other potentials found in the literature. Finally, the potential is thermodynamically validated by constructing the alloy phase diagram. It is shown that the experimental phase diagram is reproduced reasonably well and that our potential gives a globally improved description of the Fe–Ni system in the whole concentration range with respect to the potentials found in the literature.

LAMMPS pair_style eam/alloy (2009--Bonny-G--Fe-Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Giovanni Bonny on 22 Jan. 2009.
EAM tabulated functions (2009--Bonny-G--Fe-Ni--table--ipr1)
Notes: These files were provided by Giovanni Bonny on 26 Jan. 2009.
Fe F(ρ): F_Fe.spt
Ni F(ρ): F_Ni.spt
Fe ρ(r): rhoFe.spt
Ni ρ(r): rhoNi.spt
Fe φ(r): pFeFe.spt
Ni φ(r): pNiNi.spt
Fe-Ni φ(r): pFeNi.spt

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2009--Bonny-G--Fe-Ni--LAMMPS--ipr1.
Citation: Y. Mishin, M.J. Mehl, and D.A. Papaconstantopoulos (2005), "Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations", Acta Materialia, 53(15), 4029-4041. DOI: 10.1016/j.actamat.2005.05.001.
Abstract: First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe–Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12–Ni3Fe, L10–FeNi, C11f–Ni2Fe and C11f–Fe2Ni. The L12-Ni3Fe compound has the largest negative formation energy, which is consistent with the experimental Fe–Ni phase diagram. The L10–FeNi compound has also been observed experimentally in meteorite samples as a metastable phase. It is suggested here that the C11f compounds could also form in Fe–Ni alloys at low temperatures. A new semi-empirical interatomic potential has been developed for the Fe–Ni system by fitting to experimental data and the results of the LAPW calculations. Recognizing the significance of the covalent component of bonding in this system, the potential is based on the embedded-atom method (EAM) but additionally includes a bond-angle dependence. In comparison with the existing modified EAM method, our potential form is simpler, extends interactions to several (3–5) coordination shells and replaces the screening procedure by a smooth cutoff of the potential functions. The potential reproduces a variety of properties of Fe and Ni with a reasonable accuracy. It also reproduces all stability trends across the Fe–Ni system established by the LAPW calculations. The potential can be useful in atomistic simulations of the phases of the Fe–Ni system.

ADP tabulated functions (2005--Mishin-Y--Fe-Ni--table--ipr1)
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 22 Dec. 2009. Prof. Mishin requested the following note be included: "The equation appearing in the Appendix on page 4040 contains a typing error: the sign before 1/3 in the last line must be negative." He provided the corrected equation for the angular-dependent force contributions in ADP_Forces.jpg or ADP_Forces.pdf.
Fe F(ρ): F_Fe.plt
Ni F(ρ): F_Ni.plt
Fe ρ(r): fFe.plt
Ni ρ(r): fNi.plt
Fe φ(r): pFe.plt
Ni φ(r): pNi.plt
Fe-Ni φ(r): pFeNi.plt
Fe u(r): dFe.plt
Ni u(r): dNi.plt
Fe-Ni u(r): dFeNi.plt
Fe w(r): qFe.plt
Ni w(r): qNi.plt
Fe-Ni w(r): qFeNi.plt

Date Created: October 5, 2010 | Last updated: June 09, 2022