Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
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.
Citation: D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin (2012), "Embedded atom method potentials for Al-Pd-Mn phases", Physical Review B85(5), 054201. DOI: 10.1103/physrevb.85.054201.
Abstract: A novel embedded atom method (EAM) potential for the Ξ phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Ξ phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.
See Computed Properties Notes: This version is compatible with LAMMPS. UPDATE 11 June 2012: The version posted on 26 April 2012 had an extra line in the header and did not work with LAMMPS. This was brought to our attention by Daniel Schopf and the correct version has been posted. Original note: This file was provided by Daniel Schopf (Stuttgart University) and posted with his permission on 26 April 2012. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1. Link(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the same files as 2012--Schopf-D--Al-Mn-Pd--IMD--ipr1. Link(s):