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-Carbon (Fe-C) Alloys, Compounds, and MixturesL.S.I. Liyanage, S.-G. Kim, J. Houze, S. Kim, M.A. Tschopp, M.I. Baskes, and M.F. Horstemeyer, "Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method," Phys. Rev. B 89, 094102 (2014). DOI: 10.1103/PhysRevB.89.094102
Notes: These files were contributed by Laalitha Liyanage (Central Michigan Univ., Univ. of North Texas) on 14 Apr. 2014.
Format: MEAM parameters
New! Computed Properties: 2014--Liyanage-L-S-I--Fe-C
K.O.E. Henriksson, C. Björkas and K. Nordlund, "Atomistic simulations of stainless steels: a many-body potential for the Fe-Cr-C system," J. Phys.: Condens. Matter 25, 445401 (2013). DOI: 10.1088/0953-8984/25/44/445401
Abstract: Stainless steels found in real-world applications usually have some C content in the base Fe-Cr alloy, resulting in hard and dislocation-pinning carbides - Fe3C (cementite) and Cr23C6 - being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe-Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell-Brenner-Tersoff form for the entire Fe-Cr-C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe-Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe-Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe.
Notes: The Tersoff/ZBL file was contributed by Astrid Gubbels-Elzas and Peter Klaver (Delft University of Technology, Netherlands) and posted with their approval and that of Krister Henriksson (Univ. of Helsinki, Finland) on 9 Jul. 2014. Note that this file only represents the Fe-C subset of interatomic potentials developed and used in this reference.
Format: Tersoff/ZBL (LAMMPS-compatible)
Notes: The following files were contributed by Dr. Henriksson and modified by C. Becker to include the reference and format in the header information. They represent the potential in Equation 7 of the reference, and the columns are r, VZBL, and d/dr (VZBL). They were approved by Dr. Henriksson for posting on 25 Jul. 2014.
Format: Tabulated functions of r, VZBL, and d/dr (VZBL). NOTE: These files are not LAMMPS-compatible. They are meant to help users check their own implementation of the potential or for conceptual understanding.
New! Computed Properties: 2013--Henriksson-K-O-E--Fe-C
D. J. Hepburn and G.J. Ackland, "Metallic-covalent interatomic potential for carbon in iron," Phys. Rev. B 78, 165115 (2008). DOI: 10.1103/PhysRevB.78.165115
Notes: This file was implemented in the LAMMPS-compatible EAM/FS format by Sebastien Garruchet and posted with the permission of G.J. Ackland on 13 May 2009.
New! Computed Properties: 2008--Hepburn-D-J--Fe-C
Carbon-Hydrogen-Oxygen (C-H-O) SystemsK. Chenoweth, A.C.T. van Duin and W.A. Goddard, "A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation," J. Phys. Chem. A 112, 1040-1053, (2008). DOI: 10.1021/jp709896w
Notes: The file "ffield.reax.CHO_2008" was provided by Adri van Duin. From Prof. van Duin: "The ffield-file contains the force field parameters; this file is readable by LAMMPS." The ReaxFF manual (including file formatting information) was obtained from http://www.wag.caltech.edu/home/duin/manual.html. All files were posted with Prof. van Duin's approval. The standalone ReaxFF program is available without charge for academic users by emailing him.
Date created: October 5, 2010 | Last updated: November 13, 2017