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Citation: K. Wang, W. Zhu, M. Xiang, Y. Xu, G. Li, and J. Chen (2018), "Improved embedded-atom model potentials of Pb at high pressure: application to investigations of plasticity and phase transition under extreme conditions", Modelling and Simulation in Materials Science and Engineering, 27(1), 015001. DOI: 10.1088/1361-651x/aaea55.
Abstract: Local stress relaxation mechanisms of crystals are a long-standing interest in the field of materials physics. Constantly encountered inelastic deformation mechanisms in metals under dynamic loadings, such as dislocation, deformation twinning and phase transition, have been extensively discussed separately or as some of their combinations. Recently, virtual melting is found to be a dominant local stress relaxation mechanism under extreme strain rates. However, these deformation mechanisms have never been investigated in the same metal at an atomic level due to the lack of high pressure interatomic potentials. In this work, an embedded-atom model potential of Pb is developed and tested for high pressure applications. The developed potential of Pb could not only reproduce many energetic, elastic and defective properties at ambient conditions well, but also correctly describe face-centered cubic (fcc)-hexagonal close packed (hcp) and hcp-body-centered cubic phase transition of Pb under high pressures. Shock Hugoniot,as well as equation of states for fcc and hcp phase, also agrees well with the literature ones up to more than 100 GPa. With the developed potential, non-equilibrium molecular dynamic simulations are conducted to investigate dynamic behaviors of Pb single crystal under ramp-shock compressions. Depending on applied strain rates, dislocation-mediated plasticity, phase transition and virtual melting, constantly reported by experiments or theoretical investigations, are observed in our results. Additionally, a new phase transition mechanism of Pb subjected to the ramp compressions is uncovered.

Notes: This listing is for the reference's EAM-II model.

LAMMPS pair_style eam/alloy (2018--Wang-K--Pb-II--LAMMPS--ipr1)
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Notes: This file was provided by Kun Wang (Institute of Applied Physics and Computational Mathematics, Beijing 100088, China) on 11 November 2018 and posted with his permission. He notes that: "This file is generated and tested using CMOFP (v18.04.30). Detailed descriptions about the CMOFP can be found in ref: K. Wang, W. Zhu, S. Xiao, J. Chen, W. Hu, Journal of Physics: Condensed Matter, 28 (2016) 505201."
File(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 Pb 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.

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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.

FORTRAN (2004--Zhou-X-W--Pb--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--Pb--LAMMPS--ipr1)
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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--Pb--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--Pb--LAMMPS--ipr2)
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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):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Pb--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--Pb--LAMMPS--ipr2.
Link(s):
Citation: B.-J. Lee, J.-H. Shim, and M.I. Baskes (2003), "Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method", Physical Review B, 68(14), 144112. DOI: 10.1103/physrevb.68.144112.
Abstract: Modified embedded atom method (MEAM) potentials for fcc elements Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb have been newly developed using the original first nearest-neighbor MEAM and the recently developed second nearest-neighbor MEAM formalisms. It was found that the original MEAM potentials for fcc elements show some critical shortcomings such as structural instability and incorrect surface reconstructions on (100), (110), and/or (111) surfaces. The newly developed MEAM potentials solve most of the problems and describe the bulk properties (elastic constants, structural energy differences), point defect properties (vacancy and interstitial formation energy and formation volume, activation energy of vacancy diffusion), planar defect properties (stacking fault energy, surface energy, surface relaxation and reconstruction), and thermal properties (thermal expansion coefficients, specific heat, melting point, heat of melting) of the fcc elements considered, in good agreement with relevant experimental information. It has been shown that in the MEAM the degree of many-body screening (Cmin) is an important material property and that structural stability at finite temperatures should be included as a checkpoint during development of semiempirical potentials.

LAMMPS pair_style meam (2003--Lee-B-J--Pb--LAMMPS--ipr1)
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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
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Notes: Listing found at https://openkim.org.
Link(s):
Citation: L.A. Girifalco, and V.G. Weizer (1959), "Application of the Morse Potential Function to Cubic Metals", Physical Review, 114(3), 687-690. DOI: 10.1103/physrev.114.687.
Abstract: The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.

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Notes: Listing found at https://openkim.org. This KIM potential is the "low cutoff" variation.
Link(s):
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Notes: Listing found at https://openkim.org. This KIM potential is the "medium cutoff" variation.
Link(s):
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Notes: Listing found at https://openkim.org. This KIM potential is the "high cutoff" variation.
Link(s):
 
Citation: A. Landa, P. Wynblatt, D.J. Siegel, J.B. Adams, O.N. Mryasov, and X.-Y. Liu (2000), "Development of glue-type potentials for the Al-Pb system: phase diagram calculation", Acta Materialia, 48(8), 1753-1761. DOI: 10.1016/s1359-6454(00)00002-1.
Abstract: Empirical many-body potentials of the glue-type have been constructed for the Al–Pb system using the "force matching" method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al–Pb phase diagram which is in fair agreement with experimental data.
Citation: A. Landa, P. Wynblatt, D.J. Siegel, J.B. Adams, O.N. Mryasov, and X.-Y. Liu (2000), "Development of glue-type potentials for the Al–Pb system: phase diagram calculation", Acta Materialia, 48(13), 3621. DOI: 10.1016/s1359-6454(00)00158-0.

EAM setfl (2000--Landa-A--Al-Pb--table--ipr1)
Notes: alpb.set was sent by Alexander Landa (Lawrence Livermore National Laboratory) on 25 Mar. 2010 and posted with his permission and that of Don Siegel (University of Michigan).
File(s):
LAMMPS pair_style eam/alloy (2000--Landa-A--Al-Pb--LAMMPS--ipr1)
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Notes: alpb-setfl.eam.alloy is a version of the same potential which has been formatted for use in LAMMPS ("D" was replaced by "E" and "Al Pb" was added on line 4). It successfully ran with the 20Feb10 version of LAMMPS.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2000--Landa-A--Al-Pb--LAMMPS--ipr1.
Link(s):
 
Citation: J.J. Hoyt, J.W. Garvin, E.B. Webb, and M. Asta (2003), "An embedded atom method interatomic potential for the Cu-Pb system", Modelling and Simulation in Materials Science and Engineering, 11(3), 287-299. DOI: 10.1088/0965-0393/11/3/302.
Abstract: A simple procedure is used to formulate a Cu–Pb pair interaction function within the embedded atom (EAM) method framework. Embedding, density and pair functions for pure Cu and pure Pb are taken from previously published EAM studies. Optimization of the Cu–Pb potential was achieved by comparing with experiment the computed heats of mixing for Cu–Pb liquid alloys and the equilibrium phase diagram, the latter being determined via a thermodynamic integration technique. The topology of the temperature-composition phase diagram computed with this EAM potential is consistent with experiment and features a liquid–liquid miscibility gap, low solubility of Pb in solid Cu and a monotectic reaction at approximately 1012 K.

LAMMPS pair_style eam/alloy (2003--Hoyt-J-J--Cu-Pb--LAMMPS--ipr1)
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Notes: This file was supplied by J.J. Hoyt on 14 October 2008.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2003--Hoyt-J-J--Cu-Pb--LAMMPS--ipr1.
Link(s):
 
Citation: K.-H. Kim, and B.-J. Lee (2017), "Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb binary systems", Calphad, 57, 55-61. DOI: 10.1016/j.calphad.2017.03.003.
Abstract: Interatomic potentials for the Mg-Nd and Mg-Pb binary systems have been developed within the framework of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe a wide range of fundamental materials properties (thermodynamic, structural and elastic properties of compound and solution phases) of relevant systems in reasonable agreement with experimental data or first-principles and CALPHAD calculations. The applicability of the developed potentials to atomistic simulations on deformation behavior in Mg and its alloys is demonstrated by showing that the potentials reproduce related material properties reasonably and are transferable sufficiently.

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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: S.A. Etesami, M.I. Baskes, M. Laradji, and E. Asadi (2018), "Thermodynamics of solid Sn and Pb-Sn liquid mixtures using molecular dynamics simulations", Acta Materialia, 161, 320-330. DOI: 10.1016/j.actamat.2018.09.036.
Abstract: We present a new set of modified embedded-atom method parameters for the Pb-Sn system that describes many 0 K and high temperature properties including melting point, elastic constants, and enthalpy of mixing for solid and liquid Pb-Sn alloys in agreement with experiments. Then, we calculate the phase diagram of the Sn-rich side of Pb-Sn alloys utilizing a hybrid Molecular Dynamics/Monte Carlo simulation that agrees with experimental solidus and liquidus curves as well as stability of α-Sn and β-Sn. In addition, we present structure factors of Pb-Sn liquid alloys as well as temperature-dependent thermal expansion coefficients and heat capacity. Our simulations show that the ratios of the heights of the second and third peaks over the first peak for Pb-Sn liquid mixtures are maximum at Pb-0.6Sn concentration.

Notes: Update 2018-09-28: Reference information updated.

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Notes: This file was sent by S. A. Etesami (University of Memphis) on 17 September 2018 and posted with his permission. Update 2018-09-28: files renamed at the request of the authors. Old names were library.PbSn.meam and PbSn.meam
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Date Created: October 5, 2010 | Last updated: June 09, 2022