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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)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
See Computed Properties
Notes: Listing found at https://openkim.org.
Date Created: October 5, 2010 | Last updated: June 09, 2022