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


Citation: S. Chiesa, P.M. Derlet, S.L. Dudarev, and H.V. Swygenhoven (2011), "Optimization of the magnetic potential for α-Fe", Journal of Physics: Condensed Matter, 23(20), 206001. DOI: 10.1088/0953-8984/23/20/206001.
Abstract: A second generation of empirical potentials is produced for α-Fe within the framework of the magnetic potential formalism (Dudarev and Derlet 2005 J. Phys.: Condens. Matter 17 7097). A materials database that, in addition to ab initio-derived point defect formation energies, now includes third-order elastic constant and ab initio-derived string potential data controlling, respectively, the thermal expansion properties and the core structure of the 1/2<111> screw dislocation. Three parameterizations are presented in detail, all of which exhibit positive thermal expansion and produce a non-degenerate configuration for the relaxed 1/2<111> screw dislocation easy core structure. These potentials, along with two other published potentials, are investigated in terms of defect formation volume, early stage dislocation loop clustering energetics, <110> dumbbell interstitial diffusion, and the zero-stress 1/2<111> screw dislocation Peierls barrier and its corresponding kink formation energies.

Notes: This is for the ferromagnetic MP-CS3-33 model described in the reference.

LAMMPS pair_style eam/alloy (2011--Chiesa-S--Fe-33--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Sergei Starikov (Ruhr-Universität Bochum, Germany) on 5 May 2019 and posted with permission from him, Dr. Dudarev and Dr. Derlet.
See Computed Properties
Notes: Listing found at https://openkim.org.
Date Created: October 5, 2010 | Last updated: June 09, 2022