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2004--Ackland-G-J-Mendelev-M-I-Srolovitz-D-J-et-al--Fe-P

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):
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):
Date Created: October 5, 2010 | Last updated: July 17, 2021