• Citation: R.K. Koju, Y. Li, and Y. Mishin (2026), "Interatomic potentials for platinum", Modelling and Simulation in Materials Science and Engineering 34(5), 055003. DOI: 10.1088/1361-651x/ae7a9c.
    Abstract: We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using experimental data. The properties of Pt predicted by the ADP and MT potentials agree better with density functional theory calculations and experimental data than the potentials available in the literature. Future applications of the MT model to mixed-bonding metal-covalent systems are discussed.

    Notes: This entry is for the angular-dependent potential (ADP) platinum potential introduced in the reference. Update July 9, 2026: Citation information has been updated.

  • See Computed Properties
    Notes: This file was provided by Yang Li and Yuri Mishin on Feb 16, 2026.
    File(s):
  • Citation: R.K. Koju, Y. Li, and Y. Mishin (2026), "Interatomic potentials for platinum", Modelling and Simulation in Materials Science and Engineering 34(5), 055003. DOI: 10.1088/1361-651x/ae7a9c.
    Abstract: We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using experimental data. The properties of Pt predicted by the ADP and MT potentials agree better with density functional theory calculations and experimental data than the potentials available in the literature. Future applications of the MT model to mixed-bonding metal-covalent systems are discussed.

    Notes: This entry is for the modified Tersoff (MT) platinum potential introduced in the reference. Update July 9, 2026: Citation information has been updated.

  • LAMMPS pair_style tersoff/mod/c (2026--Koju-R-K--Pt-MT--LAMMPS--ipr1)
    See Computed Properties
    Notes: This file was provided by Yang Li and Yuri Mishin on Feb 16, 2026.
    File(s):
  • Citation: M.S. Daw, and M. Chandross (2023), "Simple parameterization of embedded atom method potentials for FCC metals", Acta Materialia 248, 118771. DOI: 10.1016/j.actamat.2023.118771.
    Abstract: We propose a simple parametric form for interatomic potentials of the Embedded Atom Method (EAM-X) for pure FCC metals, and study some of the basic properties as functions of input parameters. With this model, we deviate from the usual approach of fitting a set of functions to basic properties from experiments and/or density functional theory calculations, and then using those functions to investigate more complex properties. Instead, we illustrate here what we term the "inside out" approach, which seeks to understand generically how complex properties are dependent on the EAM-X parameters themselves. This method enables the identification of regions of parameter space that correspond to desirable attributes, and then the possibility of matching that neighborhood of parameters to real elements. A companion paper extends the model (and property studies) to FCC-based metal alloys.
    Citation: M.S. Daw, and M. Chandross (2023), "Simple Parameterization of Embedded Atom Method Potentials for FCC Alloys", Acta Materialia 248, 118772. DOI: 10.1016/j.actamat.2023.118772.
    Abstract: We extend our simple parametric form for Embedded Atom Method interatomic potentials for FCC metals [Daw & Chandross, "Simple Parameterization of Embedded Atom Method Potentials FCC Metals"] to treat alloys. Using this model, which we refer to as "EAM-X", we study the generic dependence of alloy properties on the model parameters. We introduce the idea of spread alloys, where the constituent elements are defined as parametric perturbations from a central, "average" FCC metal, and where different alloys are quantified by a measure of the magnitude of the perturbation. As an example, we consider a spread binary where the only differences between the constituent elements are lattice mismatch and the cross-interaction parameters and show that the model robustly describes the clustering and ordering tendencies of metal alloys. We use the model to prove a general theorem of "parametric simplicity" in random equimolar alloys: alloy properties differ from a simple rule of mixtures in a way that depends only on the standard deviation among the constituent parameters but are otherwise not dependent on the number of constituents, consistent with previous theoretical results.

    Notes: EAM-X provides a simple EAM functional form with a small number of parameters allowing for explorations of how complex properties relate to the model parameterization. With EAM-X, models can be generated for real and fictional elements and alloys. This listing is for the EAM-X parameterization that gives properties consistent with elemental Pt.

    Related Models:
  • LAMMPS pair_style eam/alloy (2023--Daw-M-S--Pt--LAMMPS--ipr1)
    See Computed Properties
    Notes: This file was generated using the code found in the github repository and the parameters for elemental Pt found in the first citation. It was uploaded with permission from Michael Chandross and Murray Daw.
    File(s): Link(s):
  • Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

    Notes: This is the Pt interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

  • See Computed Properties
    Notes: Listing found at https://openkim.org.
    Link(s):
  • Citation: X.W. Zhou, R.A. Johnson, and H.N.G. Wadley (2004), "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers", Physical Review B 69(14), 144113. DOI: 10.1103/physrevb.69.144113.
    Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.

    Related Models:
  • FORTRAN (2004--Zhou-X-W--Pt--FORTRAN--ipr1)
    Notes: These are the original files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. C.A. Becker (NIST) modified create.f to include the reference in the generated potential files and the EAM.input file for this composition. These files can be used to generate alloy potentials for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, and Zr by editing EAM.input. However, as addressed in the reference, these potentials were not designed for use with metal compounds.
    File(s): superseded


  • LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Pt--LAMMPS--ipr1)
    See Computed Properties
    Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission.
    File(s): superseded


  • FORTRAN (2004--Zhou-X-W--Pt--FORTRAN--ipr2)
    Notes: The file Zhou04_create_v2.f is an updated version of create.f modified by L.M. Hale (NIST) following advice from X.W. Zhou (Sandia National Laboratory). This version removes spurious fluctuations in the tabulated functions of the original potential files caused by single/double precision floating point number conflicts.
    File(s):
  • LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Pt--LAMMPS--ipr2)
    See Computed Properties
    Notes: This file was generated by L.M. Hale from Zhou04_create_v2.f on 13 April 2018 and posted with X.W. Zhou's (Sandia National Laboratory) permission. This version corrects an issue with spurious fluctuations in the tabulated functions.
    File(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Pt--LAMMPS--ipr1.
    Link(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Pt--LAMMPS--ipr2.
    Link(s):
  • Citation: K.W. Jacobsen, P. Stoltze, and J.K. Nørskov (1996), "A semi-empirical effective medium theory for metals and alloys", Surface Science 366(2), 394-402. DOI: 10.1016/0039-6028(96)00816-3.
    Abstract: A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fcc metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.

    Related Models:
  • Citation: G.J. Ackland (1990), "unpublished".

  • Moldy FS (1990--Ackland-G-J--Pt--MOLDY--ipr1)
    Notes: The parameters in pt.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
    File(s):
  • Citation: J.B. Adams, S.M. Foiles, and W.G. Wolfer (1989), "Self-diffusion and impurity diffusion of fcc metals using the five-frequency model and the Embedded Atom Method", Journal of Materials Research 4(1), 102-112. DOI: 10.1557/jmr.1989.0102.
    Abstract: The activation energies for self-diffusion of transition metals (Au, Ag, Cu, Ni, Pd, Pt) have been calculated with the Embedded Atom Method (EAM); the results agree well with available experimental data for both mono-vacancy and di-vacancy mechanisms. The EAM was also used to calculate activation energies for vacancy migration near dilute impurities. These energies determine the atomic jump frequencies of the classic "five-frequency formula," which yields the diffusion rates of impurities by a mono-vacancy mechanism. These calculations were found to agree fairly well with experiment and with Neumann and Hirschwald's "Tm" model.

    Related Models:
  • See Computed Properties
    Notes: ptu6.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams. The name of the file was retained, even though the header information lists the potential as 'universal 4.' This file is compatible with the "pair_style eam" format in LAMMPS (19Feb09 version).
    File(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1989--Adams-J-B--Pt--LAMMPS--ipr1.
    Link(s):
  • Citation: S.M. Foiles, M.I. Baskes, and M.S. Daw (1986), "Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", Physical Review B 33(12), 7983-7991. DOI: 10.1103/physrevb.33.7983.
    Abstract: A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces.

    Related Models:
  • See Computed Properties
    Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
    File(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the same files as 1986--Foiles-S-M--Pt--LAMMPS--ipr1.
    Link(s):
 
  • Citation: X.W. Zhou, R.A. Johnson, and H.N.G. Wadley (2004), "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers", Physical Review B 69(14), 144113. DOI: 10.1103/physrevb.69.144113.
    Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.

    Notes: This is a combined potential that contains all 16 elements from the source reference. It is provided here due to various requests for more elemental combinations often for high entropy simulations. As a caution, note that all of the cross interactions are determined through a universal mixing function and that most elemental systems were not thoroughly explored and tested by the original authors meaning that most binary and higher-order systems may not be well optimized.

  • See Computed Properties
    Notes: This file was generated by Ilia Nikiforov using the Zhou04_create_v2.f FORTRAN code which can be found on the associated elemental listings. The code was slightly modified to increase the tabulation points to 3000 to ensure good interpolations of the embedding energy function for all elements as W has a noticeably larger delta rho than the other elements. Also, the header was fixed to include all 16 element symbol tags.
    File(s):
 
 
  • Citation: M.S. Daw, and M. Chandross (2023), "Simple parameterization of embedded atom method potentials for FCC metals", Acta Materialia 248, 118771. DOI: 10.1016/j.actamat.2023.118771.
    Abstract: We propose a simple parametric form for interatomic potentials of the Embedded Atom Method (EAM-X) for pure FCC metals, and study some of the basic properties as functions of input parameters. With this model, we deviate from the usual approach of fitting a set of functions to basic properties from experiments and/or density functional theory calculations, and then using those functions to investigate more complex properties. Instead, we illustrate here what we term the "inside out" approach, which seeks to understand generically how complex properties are dependent on the EAM-X parameters themselves. This method enables the identification of regions of parameter space that correspond to desirable attributes, and then the possibility of matching that neighborhood of parameters to real elements. A companion paper extends the model (and property studies) to FCC-based metal alloys.
    Citation: M.S. Daw, and M. Chandross (2023), "Simple Parameterization of Embedded Atom Method Potentials for FCC Alloys", Acta Materialia 248, 118772. DOI: 10.1016/j.actamat.2023.118772.
    Abstract: We extend our simple parametric form for Embedded Atom Method interatomic potentials for FCC metals [Daw & Chandross, "Simple Parameterization of Embedded Atom Method Potentials FCC Metals"] to treat alloys. Using this model, which we refer to as "EAM-X", we study the generic dependence of alloy properties on the model parameters. We introduce the idea of spread alloys, where the constituent elements are defined as parametric perturbations from a central, "average" FCC metal, and where different alloys are quantified by a measure of the magnitude of the perturbation. As an example, we consider a spread binary where the only differences between the constituent elements are lattice mismatch and the cross-interaction parameters and show that the model robustly describes the clustering and ordering tendencies of metal alloys. We use the model to prove a general theorem of "parametric simplicity" in random equimolar alloys: alloy properties differ from a simple rule of mixtures in a way that depends only on the standard deviation among the constituent parameters but are otherwise not dependent on the number of constituents, consistent with previous theoretical results.

    Notes: EAM-X provides a simple EAM functional form with a small number of parameters allowing for explorations of how complex properties relate to the model parameterization. With EAM-X, models can be generated for real and fictional elements and alloys. This listing is for the six canonical elements and all binary alloy cross-interactions mentioned in the papers.

    Related Models:
  • See Computed Properties
    Notes: This file was generated using the code found in the github repository and the parameters for all single element and two-element alloy interactions found in both reference papers. It was uploaded with permission from Michael Chandross and Murray Daw.
    File(s): Link(s):
 
 
  • Citation: C.J. O'Brien, C.M. Barr, P.M. Price, K. Hattar, and S.M. Foiles (2017), "Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals", Journal of Materials Science 53(4), 2911-2927. DOI: 10.1007/s10853-017-1706-1.
    Abstract: There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Experiments quantifying segregation in thin films are reported that corroborate the prediction that grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.

    Related Models:
  • LAMMPS pair_style eam/alloy (2017--OBrien-C-J--Pt-Au--LAMMPS--ipr1)
    See Computed Properties
    Notes: This file was submitted by Dr. C.J. O'Brien (Sandia National Laboratories) on 07 May 2018. Dr. O'Brien also provided a description of the potential and its implementation, which can be found in OBrien-SI.pdf.
    File(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2017--OBrien-C-J--Pt-Au--LAMMPS--ipr1.
    Link(s):
 
  • Citation: S. Mukhopadhyay, S.K. Dinda, S.K. Singh, M. Ghosh, and S. Pal (2025), "Deformation Behavior Study of Single Crystal BaPt2 Compound Using Parameterized Embedded-Atom Method Potential—Part 1: Tensile and Creep Characteristics", Journal of Engineering Materials and Technology 148(2), 1-11. DOI: 10.1115/1.4070121.
    Abstract: Platinum-barium (Pt-Ba) alloy cathodes are promising for magnetron amplifiers due to their high electron emission coefficient and excellent work function. High-temperature deformation characteristics have the utmost importance with respect to these types of metal alloy cathodes. Molecular dynamics (MD) simulations have been carried out to study tensile and creep deformation characteristics of a single crystal BaPt2 compound using a parameterized embedded-atom method (EAM) potential. The force-matching methodology and an optimization approach using converged density-functional theory (DFT) datasets have been used in this work to parameterize an EAM potential for the Pt-Ba alloy system. A list of fundamental properties, such as density, cohesive energy, and elastic properties, has been investigated via MD simulation, and these properties have been verified with the help of DFT analysis to examine the performance of the potential. Tensile deformation characteristics have been carried out at different temperatures from 300 K to 1600 K for strain rates of 108/s, 109/s, 1010/s, and 1011/s. Ductile characteristics have been found, as supported by Pugh's criterion. In addition, creep characteristics have been studied at different loads ranging from 100 MPa to 400 MPa for temperatures 0.3 Tm, 0.6 Tm, and 0.8 Tm (i.e., Tm is the melting temperature), where no tertiary region has been observed. Additionally, X-ray diffraction spectra and radial distribution characteristics have also been visualized through MD simulation.
    Citation: S. Mukhopadhyay, S.K. Dinda, S.K. Singh, M. Ghosh, and S. Pal (2025), "Deformation Behavior Study of Single Crystal BaPt2 Compound Using Parameterized Embedded-Atom Method Potential: Part 2—Ratcheting Characteristics", Journal of Engineering Materials and Technology 148(2), 1-9. DOI: 10.1115/1.4070120.
    Abstract: The unavailability of embedded-atom method (EAM) potential for the Platinum-Barium (Pt-Ba) alloy system, which is an enticing choice as cathodes for magnetron amplifiers due to their high electron emission coefficient and excellent work function. The parameterization of an EAM potential for this alloy system has been described in part 1 portion. Studying different deformation mechanisms is crucial for these kinds of alloy systems in order to implement them in critical engineering applications. Tensile and creep characteristics have already been reported in part 1, along with the validation of density, cohesive energy, and elastic properties. Here, a list of other fundamental properties, such as lattice constant, surface energy, and lattice thermal conductivity, have been investigated via molecular dynamics (MD) simulation and compared with density-functional theory (DFT) analysis to concretize the accuracy of the potential. Thereafter, MD simulation has been used to study the deformation behavior of single crystal BaPt2 compound under asymmetric cyclic loading having "R" (stress ratio) of -0.2, -0.4, and -0.6 at different temperatures ranging from 300 K to 1600 K using the parameterized EAM potential. A constant strain rate of 108/s has been used in this present study. Although variations in strain axis are not significant, an increase in ratcheting strain with the increment in temperature and an increase in strain accumulation with the decrease in magnitude of stress ratio have been observed. Strain amplitude decreases and stabilizes at a terminal value, as observed from the strain cycle plot.

    Notes: This EAM potential is designed to investigate different deformation characteristics of the BaPt2 laves phase compound. This EAM potential is useful for describing tensile, creep, and ratcheting characteristics of the BaPt2 laves phase compound.

  • See Computed Properties
    Notes: This file was provided by Sankhasubhra Mukhopadhyay on Nov 24, 2025.
    File(s):
 
  • Citation: K. Albe, K. Nordlund, and R.S. Averback (2002), "Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon", Physical Review B 65(19), 195124. DOI: 10.1103/physrevb.65.195124.
    Abstract: We propose an analytical interatomic potential for modeling platinum, carbon, and the platinum-carbon interaction using a single functional form. The ansatz chosen for this potential makes use of the fact that chemical bonding in both covalent systems and d-transition metals can be described in terms of the Pauling bond order. By adopting Brenner’s original bond-order potential for carbon [Phys. Rev. B 42, 9458 (1990)] we devise an analytical expression that has an equivalent form for describing the C-C/Pt-Pt/Pt-C interactions. It resembles, in the case of the pure metal interaction, an embedded-atom scheme, but includes angularity. The potential consequently provides an excellent description of the properties of Pt including the elastic anisotropy ratio. The parameters for both the Pt-Pt interaction and the Pt-C interaction are systematically adjusted using a combination of experimental and theoretical data, the latter being generated by total-energy calculations based on density-functional theory. This approach offers good chemical accuracy in describing all types of interactions, and has a wide applicability for modeling metal-semiconductor systems.

    Related Models:
 
 
 
 
 
 
  • Citation: J.S. Lee, Y.-B. Chun, and W.-S. Ko (2022), "Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential", Materials 15(15), 5104. DOI: 10.3390/ma15155104.
    Abstract: A new second nearest-neighbor modified embedded-atom model-based PtTi binary interatomic potential was developed by improving the pure Pt unary descriptions of the pre-existing interatomic potential. Specifically, the interatomic potential was developed focusing on the shape memory-associated phenomena and the properties of equiatomic PtTi, which has potential applications as a high-temperature shape memory alloy. The simulations using the developed interatomic potential reproduced the physical properties of the equiatomic PtTi and various intermetallic compound/alloy compositions and structures. Large-scale molecular dynamic simulations of single crystalline and nanocrystalline configurations were performed to examine the temperature- and stress-induced martensitic transformations. The results show good consistency with the experiments and demonstrate the reversible phase transformation of PtTi SMA between the cubic B2 austenite and the orthorhombic B19 martensite phases. In addition, the importance of anisotropy, constraint and the orientation of grains on the transformation temperature, mechanical response, and microstructure of SMA are presented.

    Related Models:
  • See Computed Properties
    Notes: These files were provided by Won-Seok Ko on June 2, 2026. The README.md file contains usage notes, element ordering, reference structures, and recommended cutoff values.
    File(s):
 
 
  • Citation: M.S. Daw, and M. Chandross (2023), "Simple parameterization of embedded atom method potentials for FCC metals", Acta Materialia 248, 118771. DOI: 10.1016/j.actamat.2023.118771.
    Abstract: We propose a simple parametric form for interatomic potentials of the Embedded Atom Method (EAM-X) for pure FCC metals, and study some of the basic properties as functions of input parameters. With this model, we deviate from the usual approach of fitting a set of functions to basic properties from experiments and/or density functional theory calculations, and then using those functions to investigate more complex properties. Instead, we illustrate here what we term the "inside out" approach, which seeks to understand generically how complex properties are dependent on the EAM-X parameters themselves. This method enables the identification of regions of parameter space that correspond to desirable attributes, and then the possibility of matching that neighborhood of parameters to real elements. A companion paper extends the model (and property studies) to FCC-based metal alloys.
    Citation: M.S. Daw, and M. Chandross (2023), "Simple Parameterization of Embedded Atom Method Potentials for FCC Alloys", Acta Materialia 248, 118772. DOI: 10.1016/j.actamat.2023.118772.
    Abstract: We extend our simple parametric form for Embedded Atom Method interatomic potentials for FCC metals [Daw & Chandross, "Simple Parameterization of Embedded Atom Method Potentials FCC Metals"] to treat alloys. Using this model, which we refer to as "EAM-X", we study the generic dependence of alloy properties on the model parameters. We introduce the idea of spread alloys, where the constituent elements are defined as parametric perturbations from a central, "average" FCC metal, and where different alloys are quantified by a measure of the magnitude of the perturbation. As an example, we consider a spread binary where the only differences between the constituent elements are lattice mismatch and the cross-interaction parameters and show that the model robustly describes the clustering and ordering tendencies of metal alloys. We use the model to prove a general theorem of "parametric simplicity" in random equimolar alloys: alloy properties differ from a simple rule of mixtures in a way that depends only on the standard deviation among the constituent parameters but are otherwise not dependent on the number of constituents, consistent with previous theoretical results.

    Notes: EAM-X provides a simple EAM functional form with a small number of parameters allowing for explorations of how complex properties relate to the model parameterization. With EAM-X, models can be generated for real and fictional elements and alloys. This listing provides an example of a "spread alloy" in which two fictional elements are created with EAM-X parameters that are off-set from each other by a specified amount.

  • Python (2023--Daw-M-S--fictional-spread-alloy--Python--ipr1)
    Notes: These files were obtained from the Github link and can be used to generate an EAM-X spread alloy. The .py files contain the EAM-X parameter file generator code. baseparams.set defines the base "element" to start from, which here uses the Av meta atom parameterization: deltas.set specifies the parameter offset values to use for the arbitrary A-B fictional elements of the spread alloy. To generate a new EAM-X spread alloy file, place all files in the same directory, change the parameters in the .set values as you wish, and then call "python MakeSpreadBinary.py".
    File(s):
    Code file MakeSpreadBinary.py
    Code file Make_LAMMPS_eamalloy_v2.py
    Code file model_v2.py
    starting parameters baseparams.set
    parameter offsets deltas.set
    Link(s):
  • See Computed Properties
    Notes: This file was found in the github repository and provides a binary spread example corresponding to the .set input parameters shown above. It was uploaded with permission from Michael Chandross and Murray Daw.
    File(s): Link(s):
 
  • Citation: M.S. Daw, and M. Chandross (2023), "Simple parameterization of embedded atom method potentials for FCC metals", Acta Materialia 248, 118771. DOI: 10.1016/j.actamat.2023.118771.
    Abstract: We propose a simple parametric form for interatomic potentials of the Embedded Atom Method (EAM-X) for pure FCC metals, and study some of the basic properties as functions of input parameters. With this model, we deviate from the usual approach of fitting a set of functions to basic properties from experiments and/or density functional theory calculations, and then using those functions to investigate more complex properties. Instead, we illustrate here what we term the "inside out" approach, which seeks to understand generically how complex properties are dependent on the EAM-X parameters themselves. This method enables the identification of regions of parameter space that correspond to desirable attributes, and then the possibility of matching that neighborhood of parameters to real elements. A companion paper extends the model (and property studies) to FCC-based metal alloys.
    Citation: M.S. Daw, and M. Chandross (2023), "Simple Parameterization of Embedded Atom Method Potentials for FCC Alloys", Acta Materialia 248, 118772. DOI: 10.1016/j.actamat.2023.118772.
    Abstract: We extend our simple parametric form for Embedded Atom Method interatomic potentials for FCC metals [Daw & Chandross, "Simple Parameterization of Embedded Atom Method Potentials FCC Metals"] to treat alloys. Using this model, which we refer to as "EAM-X", we study the generic dependence of alloy properties on the model parameters. We introduce the idea of spread alloys, where the constituent elements are defined as parametric perturbations from a central, "average" FCC metal, and where different alloys are quantified by a measure of the magnitude of the perturbation. As an example, we consider a spread binary where the only differences between the constituent elements are lattice mismatch and the cross-interaction parameters and show that the model robustly describes the clustering and ordering tendencies of metal alloys. We use the model to prove a general theorem of "parametric simplicity" in random equimolar alloys: alloy properties differ from a simple rule of mixtures in a way that depends only on the standard deviation among the constituent parameters but are otherwise not dependent on the number of constituents, consistent with previous theoretical results.

    Notes: EAM-X provides a simple EAM functional form with a small number of parameters allowing for explorations of how complex properties relate to the model parameterization. With EAM-X, models can be generated for real and fictional elements and alloys. This listing is for the meta-atom "Averagium" which has parameters that are the mean values of the canonical six elements.

  • See Computed Properties
    Notes: This file was generated using the code found in the github repository and the parameters for the meta-atom element model Av found in the first citation. It was uploaded with permission from Michael Chandross and Murray Daw.
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Date Created: October 5, 2010 | Last updated: July 09, 2026