× Warning! 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.

× Updated! Potentials that share interactions are now listed as related models.

2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr

Citation: B.-J. Lee, J.-H. Shim, and H.M. Park (2001), "A semi-empirical atomic potential for the Fe-Cr binary system", Calphad, 25(4), 527-534. DOI: 10.1016/s0364-5916(02)00005-6.

Abstract: A semi-empirical atomic potential, the second nearest-neighbor MEAM, has been applied to obtain an atomic potential for the Fe-Cr system, based on the previously developed potentials for pure Fe and Cr. The procedure for the determination of potential parameter values and the performance of the assessed alloy potential were also presented. It was shown that the potential describes the basic thermodynamic property and alloy behavior in the bcc solid solution successfully, as well as many physical properties of pure Fe and Cr. The limit in the applicability of the present potential is also discussed.

LAMMPS pair_style meam (2001--Lee-B-J--Fe-Cr--LAMMPS--ipr1)

See Computed Properties
Notes: The meam files were generated using the kissmd_to_lammps.xslt found at http://cmse.postech.ac.kr/home_2nnmeam.
File(s):

library.meam
FeCr.meam

OpenKIM (MO_145522277939)

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):

KIM page MEAM_2NN_Fe_to_Ga__MO_145522277939_001

Implementation Information

This page displays computed properties for the MEAM_2NN_Fe_to_Ga__MO_145522277939_001 implementation of the 2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr potential. Computed values for other implementations can be seen by clicking on the links below: