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.
Iron-Phosphorous (Fe-P) SystemG.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han and A.V. Barashev, "Development of an interatomic potential for phosphorus impurities in alpha-iron," J. Phys.: Condens. Matter 16, S2629-S2642 (2004). DOI: 10.1088/0953-8984/16/27/003
Notes: These files were provided by Mikhail Mendelev.
Format: EAM/FS setfl
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."
Format: Parameterized Finnis-Sinclair functions
New! Computed Properties: 2004--Ackland-G-J--Fe-P
Date created: October 5, 2010 | Last updated: April 9, 2018