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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.

LAMMPS pair_style meam (2012--Ko-W-S--Fe-P--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: 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.

Equations (2004--Ackland-G-J--Fe-P--parameters--ipr1)
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):
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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):
Date Created: October 5, 2010 | Last updated: June 09, 2022