× Updated! Potentials that share interactions are now listed as related models.
 
Citation: A. Mahata, T. Mukhopadhyay, and M. Asle Zaeem (2022), "Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point", Computational Materials Science, 201, 110902. DOI: 10.1016/j.commatsci.2021.110902.
Abstract: Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.

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Notes: These files were provided by Mohsen Asle Zaeem on Oct 8, 2021 and posted with his permission.
File(s):
Citation: M.I. Mendelev (2022), "to be published".

Notes: As noted by Mikhail Mendelev, "This potential was specially developed to simulate the dislocation migration in γ (Al solution in Ni) and γ' (Ni3Al L12) phases. The potential provides the correct description of the thermodynamics of these phases including melting temperatures and solubility regions. The potential also correctly reproduces the elastic properties and stacking fault energies of the γ' phase."

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Notes: This file was provided by Mikhail Mendelev on September 21, 2022.
File(s):
Citation: A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases", Journal of Physics: Condensed Matter, 27(33), 336302. DOI: 10.1088/0953-8984/27/33/336302.
Abstract: An interatomic potential for the Ni–Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni3Al, or the γ' phase in Ni-based superalloys. The formation energies predicted for other Ni–Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni3Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni3Al (1 1 0)–Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al2O3 to investigate the Ni3Al (1 1 1)–Al2O3 (0 0 0 1) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni3Al and Al2O3 as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m−2, which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)–Al2O3 (0 0 0 1).

LAMMPS pair_style comb3 (2015--Kumar-A--Al-Ni--LAMMPS--ipr1)
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Notes: This file was obtained from Jarvis-FF (https://www.ctcms.nist.gov/~knc6/periodic.html) on 9 Nov. 2018 and posted at Kamal Choudhary's (NIST) request.
File(s):
Citation: G.P. Purja Pun, and Y. Mishin (2009), "Development of an interatomic potential for the Ni-Al system", Philosophical Magazine, 89(34-36), 3245-3267. DOI: 10.1080/14786430903258184.
Abstract: We construct an interatomic potential for the Ni-Al system within the embedded-atom method formalism. The potential is based on previously developed accurate potentials for pure Ni and Al. The cross-interactions are fitted to experimental cohesive energy, lattice parameter and elastic constants of B2-NiAl, as well as to ab initio formation energies of several real or imaginary intermetallic compounds with different crystal structures and chemical compositions. The potential accurately reproduces a variety of physical properties of the NiAl and Ni3Al phases, and shows reasonable agreement with experimental and ab initio data for phase stability across the Ni-Al phase diagram. Most of the properties reproduced by the new potential were not involved in the fitting process, which demonstrates its excellent transferability. Advantages and certain weaknesses of the new potential in comparison with other existing potentials are discussed in detail. The potential is expected to be especially suitable for simulations of heterophase interfaces and mechanical behavior of Ni-Al alloys.

EAM tabulated functions (2009--Purja-Pun-G-P--Ni-Al--table--ipr1)
Notes: These files were provided by Yuri Mishin.
File(s):
Al F(ρ): F_Al.plt
Ni F(ρ): F_Ni.plt
Al ρ(r): fAl.plt
Ni ρ(r): fNi.plt
Al φ(r): pAl.plt
Ni φ(r): pNi.plt
Ni-Al φ(r): pNiAl.plt

LAMMPS pair_style eam/alloy (2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1)
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Notes: This conversion was produced by Chandler Becker on 13 Aug. 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Ni-Al-2009_releaseNotes_1.pdf. 15 Dec. 2009: Reference was updated from "in press."
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1.
Link(s):
Citation: A.C. Silva, J. Ågren, M.T. Clavaguera-Mora, D. Djurovic, T. Gomez-Acebo, B.-J. Lee, Z.-K. Liu, P. Miodownik, and H.J. Seifert (2007), "Applications of computational thermodynamics - the extension from phase equilibrium to phase transformations and other properties", Calphad, 31(1), 53-74. DOI: 10.1016/j.calphad.2006.02.006.
Abstract: Complex equilibria and phase transformations involving diffusion can now be calculated quickly and efficiently. Detailed examples are given for cases which involve varying degrees of non-equilibrium and therefore time-dependence. Despite very good agreement between such calculations and experimental results, many potential end-users are still not convinced that such techniques could be usefully applied to their own specific problems. Friendly graphic interface versions of calculating software are now generally available, so the authors conclude that the most likely source of the reluctance to use such tools lies in the formulation of relevant questions and the interpretation of the results. Although the potential impact of such tools was foreseen many years ago [M. Hillert, Calculation of phase equilibria, in: Conference on Phase Transformations, 1968], few changes in the relevant teaching curricula have taken into account the availability and power of such techniques.
This paper has therefore been designed not only as a collection of interesting problems, but also highlights the critical steps needed to achieve a solution. Each example includes a presentation of the "real" problem, any simplifications that are needed for its solution, the adopted thermodynamic formulation, and a critical evaluation of the results. The availability of such examples should facilitate changes in subject matter that will both make it easier for the next generation of students to use these tools, and at the same time reduce the time and effort currently needed to solve such problems by less efficient methods.
The first set of detailed examples includes the deoxidation of steel by aluminum; heat balance calculations associated with ladle additions to steel; the determination of conditions that avoid undesirable inclusions; the role of methane in sintering atmospheres; interface control during the physical vapour deposition of cemented carbide; oxidation of γ-TiAl materials; and simulation of the thermolysis of metallorganic precursors for Si-C-N ceramics and interface reaction of yttrium silicates with SiC-coated C/C-SiC composites for heat shield applications.
A second set of examples, more dependent on competitive nucleation and growth, includes segregation and carburization in multicomponent steels and features a series of sophisticated simulatons using DICTRA software.
Interfacial and strain energies become increasingly important in defining phase nucleation and morphology in such problems, but relatively little information is available compared to free energy and diffusion databases. The final section therefore demonstrates how computational thermodynamics, semi-empirical atomistic approaches and first-principles calculations are being used to aid filling this gap in our knowledge.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: Y. Mishin (2004), "Atomistic modeling of the γ and γ'-phases of the Ni-Al system", Acta Materialia, 52(6), 1451-1467. DOI: 10.1016/j.actamat.2003.11.026.
Abstract: A new embedded-atom potential has been developed for Ni3Al by fitting to experimental and first-principles data. The potential describes lattice properties of Ni3Al, point defects, planar faults, as well as the γ and γ′ fields on the Ni–Al phase diagram. The potential is applied to calculate the energies of coherent Ni/Ni3Al interphase boundaries with three different crystallographic orientations. Depending on the orientation, the interface energy varies between 12 and 46 mJ/m2. Coherent γ/γ′ interfaces existing at high temperatures are shown to be more diffuse and are likely to have a lower energy than Ni/Ni3Al interfaces.

EAM tabulated functions (2004--Mishin-Y--Ni-Al--table--ipr1)
Notes: These files were provided by Yuri Mishin. Update 2 Sept 2020: parameter files renamed to avoid naming conflict issue.
File(s):
Al F(ρ): F_al.plt
Ni F(ρ): F_ni.plt
Al ρ(r): fal.plt
Ni ρ(r): fni.plt
Al φ(r): pal.plt
Ni φ(r): pni.plt
Ni-Al φ(r): pnial.plt

LAMMPS pair_style eam/alloy (2004--Mishin-Y--Ni-Al--LAMMPS--ipr1)
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Notes: This conversion was produced by Chandler Becker on 7 Jan 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in NiAl04_releaseNotes_2.pdf. If you use this setfl file, please include the following citation (in addition to the Mishin reference): C.A. Becker, et al. (2011) Philos Mag 91(27) 3578-3597. UPDATE 14 Dec 2020: This version is noted as having non-zero energies for the isolated atoms. Because of this, the potential energies computed for bulk structures are correct, but they do not correspond to cohesive energies. An updated version is listed below.
File(s): superseded


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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Mishin-Y--Ni-Al--LAMMPS--ipr1.
Link(s):
LAMMPS pair_style eam/alloy (2004--Mishin-Y--Ni-Al--LAMMPS--ipr2)
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Notes: This file was created by Lucas Hale and posted 12 Dec 2020 with the permission of Yuri Mishin. The tables in this file were obtained by using cubic spline interpolations of the plt files listed above. This version differs from the last LAMMPS version in that it explicitly sets F(rho=0) = 0 so that isolated atoms have an energy of 0.0. The two LAMMPS versions behave nearly identically except at very small r and at r near the cutoff. See "Version 2 notes.pdf" for a more detailed comparison of the two versions.
File(s):
Citation: Y. Mishin, M.J. Mehl, and D.A. Papaconstantopoulos (2002), "Embedded-atom potential for B2-NiAl", Physical Review B, 65(22), 224114. DOI: 10.1103/physrevb.65.224114.
Abstract: An embedded-atom potential has been constructed for the intermetallic compound B2−NiAl by fitting to both experimental properties and ab initio data. The ab initio data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and Ni3Al, as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of B2−NiAl, planar faults, and point-defect characteristics. It also reproduces the energetics and stability of all other structures included in the fit. The potential is applied to calculate equilibrium point-defect concentrations in B2−NiAl as functions of temperature and composition near the stoichiometry. In contrast to previous calculations, the defect formation entropies arising from atomic vibrations are included in our calculation within the quasiharmonic approximation. Such entropies tend to increase the concentrations of thermal point defects in B2−NiAl at high temperatures, but the atomic disorder mechanism remains triple-defect type up to the melting point.

Notes: As described in the reference, this potential was highly optimized for the B2 phase of NiAl. For other phases (including the elements), it does not work nearly as well as other potentials. For additional information, see C.A. Becker, et al., Phil. Mag. 91, 3578 (2011).

EAM tabulated functions (2002--Mishin-Y--Ni-Al--table--ipr1)
Notes: These files were provided by Yuri Mishin.
File(s):
Notes: README.txt
Al F(ρ): F_al.plt
Ni F(ρ): F_ni.plt
Al ρ(r): fal.plt
Ni ρ(r): fni.plt
Al φ(r): pal.plt
Ni φ(r): pni.plt
Ni-Al φ(r): pnial.plt

LAMMPS pair_style eam/alloy (2002--Mishin-Y--Ni-Al--LAMMPS--ipr1)
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Notes: This conversion was produced by Chandler Becker on 14 February 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in NiAl02_releaseNotes_1.pdf. If you use this setfl file, please credit the website in addition to the original reference.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2002--Mishin-Y--Ni-Al--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: December 14, 2023