× 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.

2009--Stukowski-A-Sadigh-B-Erhart-P-Caro-A--Fe-Cr

Citation: A. Stukowski, B. Sadigh, P. Erhart, and A. Caro (2009), "Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations", Modelling and Simulation in Materials Science and Engineering, 17(7), 075005. DOI: 10.1088/0965-0393/17/7/075005.

Abstract: The concentration-dependent embedded atom method (CD-EAM) is a powerful model for atomistic simulation of concentrated alloys with arbitrarily complex mixing enthalpy curves. In this paper, we show that in spite of explicit three-body forces, this model can be implemented quite simply with a computational efficiency comparable to the standard EAM for molecular-dynamics (MD) simulations. Ready-to-use subroutines for the parallel MD code LAMMPS can be provided by the authors upon request. We further propose an improved version of this potential that allows for very efficient calculations of single-particle displacement/transmutation energies, while retaining the complexity implicit in the three-body interactions. This enables large-scale Monte-Carlo simulations of alloys with the interatomic interactions described by the CD-EAM model.

LAMMPS pair_style eam/cd (2009--Stukowski-A--Fe-Cr--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Alexander Stukowski (Technische Universität Darmstadt)
File(s):

FeCr.cdeam