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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.
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Updated! Potentials that share interactions are now listed as related models.
2005--Dudarev-S-L-Derlet-P-M--Fe
Citation: S.L. Dudarev, and P.M. Derlet (2005), "A 'magnetic' interatomic potential for molecular dynamics simulations",
Journal of Physics: Condensed Matter,
17(44), 7097-7118. DOI:
10.1088/0953-8984/17/44/003.
Abstract: We develop a semi-empirical many-body interatomic potential suitable for large scale molecular dynamics simulations of magnetic α-iron. The functional form of the embedding part of the potential is derived using a combination of the Stoner and the Ginzburg–Landau models. We show that it is the symmetry broken solutions of the Ginzburg–Landau model describing spontaneous magnetization of atoms that provide the link between magnetism and interatomic forces. We discuss a range of potential applications of the new method.
MoldyPSI (2005--Dudarev-S-L--Fe--MoldyPSI--ipr1)
Notes: These files were provided by Peter Derlet (Paul Scherrer Institute) and posted with his permission on 2 July 2010. Usage information can be found in the
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Date Created: October 5, 2010 | Last updated: June 09, 2022