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.
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".
Notes: This is the P 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.
Citation: W.-S. Ko, N.J. Kim, and B.-J. Lee (2012), "Atomistic modeling of an impurity element and a metal-impurity system: pure P and Fe-P system", Journal of Physics: Condensed Matter, 24(22), 225002. DOI: 10.1088/0953-8984/24/22/225002.
Abstract: An interatomic potential for pure phosphorus, an element that has van der Waals, covalent and metallic bonding character, simultaneously, has been developed for the purpose of application to metal-phosphorus systems. As a simplification, the van der Waals interaction, which is less important in metal-phosphorus systems, was omitted in the parameterization process and potential formulation. On the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism applicable to both covalent and metallic materials, a potential that can describe various fundamental physical properties of a wide range of allotropic or transformed crystalline structures of pure phosphorus could be developed. The potential was then extended to the Fe-P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. The suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated.
Citation: W.-S. Ko, N.J. Kim, and B.-J. Lee (2012), "Atomistic modeling of an impurity element and a metal-impurity system: pure P and Fe-P system", Journal of Physics: Condensed Matter, 24(22), 225002. DOI: 10.1088/0953-8984/24/22/225002.
Abstract: An interatomic potential for pure phosphorus, an element that has van der Waals, covalent and metallic bonding character, simultaneously, has been developed for the purpose of application to metal-phosphorus systems. As a simplification, the van der Waals interaction, which is less important in metal-phosphorus systems, was omitted in the parameterization process and potential formulation. On the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism applicable to both covalent and metallic materials, a potential that can describe various fundamental physical properties of a wide range of allotropic or transformed crystalline structures of pure phosphorus could be developed. The potential was then extended to the Fe-P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. The suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated.
Citation: G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han, and A.V. Barashev (2004), "Development of an interatomic potential for phosphorus impurities in α-iron", Journal of Physics: Condensed Matter, 16(27), S2629-S2642. DOI: 10.1088/0953-8984/16/27/003.
Abstract: We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.
Notes: The file fep4.19 was obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland. Besides the parameterized functions in the file, there are also some calculated quantities useful as confirmation. From that website: "The iron potential here is slightly improved from the 2003 version to eliminate negative thermal expansion. It has a melting point of 1796 K." File(s):
See Computed Properties Notes: This file was provided by Mikhail Mendelev. Except for comments, this file is equivalent to "FeP_mm.eam.fs" in the August 22, 2018 LAMMPS distribution. Update 19 July 2021: The contact email in the file's header has been changed. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Ackland-G-J--Fe-P--LAMMPS--ipr1. Link(s):
Citation: D. Chrobak, A. Majtyka-Piłat, G. Ziółkowski, and A. Chrobak (2022), "Interatomic Potential for InP", Materials, 15(14), 4960. DOI: 10.3390/ma15144960.
Abstract: Classical modeling of structural phenomena occurring in InP crystal, for example plastic deformation caused by contact force, requires an interatomic interaction potential that correctly describes not only the elastic properties of indium phosphide but also the pressure-induced reversible phase transition B3↔B1. In this article, a new parametrization of the analytical bond-order potential has been developed for InP. The potential reproduces fundamental physical properties (lattice parameters, cohesive energy, stiffness coefficients) of the B3 and B1 phases in good agreement with first-principles calculations. The proposed interaction model describes the reversibility of the pressure-induced B3↔B1 phase transition as well as the formation of native point defects in the B3 phase.
Notes: Due to the short-range nature of interactions, this potential should not be used for the vibrational properties of the InP description. The proposed potential also fails in modeling indium phosphide's melting temperature because this property was not included in reference data for the fitting procedure.
Citation: P.S. Branicio, J.P. Rino, C.K. Gan, and H. Tsuzuki (2009), "Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies", Journal of Physics: Condensed Matter, 21(9), 095002. DOI: 10.1088/0953-8984/21/9/095002.
Abstract: Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge–charge, charge–dipole and dipole–dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.