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.
Citation: P.L. Williams, Y. Mishin, and J.C. Hamilton (2006), "An embedded-atom potential for the Cu-Ag system", Modelling and Simulation in Materials Science and Engineering, 14(5), 817-833. DOI: 10.1088/0965-0393/14/5/002.
Abstract: A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to experimental and first-principles data. The potential accurately reproduces the lattice parameter, cohesive energy, elastic constants, phonon frequencies, thermal expansion, lattice-defect energies, as well as energies of alternate structures of Ag. Combining this potential with an existing EAM potential for Cu, a binary potential set for the Cu–Ag system has been constructed by fitting the cross-interaction function to first-principles energies of imaginary Cu–Ag compounds. Although properties used in the fit refer to the 0 K temperature (except for thermal expansion factors of pure Cu and Ag) and do not include liquid configurations, the potentials demonstrate good transferability to high-temperature properties. In particular, the entire Cu–Ag phase diagram calculated with the new potentials in conjunction with Monte Carlo simulations is in satisfactory agreement with experiment. This agreement suggests that EAM potentials accurately fit to 0 K properties can be capable of correctly predicting simple phase diagrams. Possible applications of the new potential set are outlined.
See Computed Properties Notes: This conversion was produced by Chandler Becker on 4 February 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Ag06_releaseNotes_1.pdf. If you use this setfl file, please credit the website in addition to the original reference. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2006--Williams-P-L--Ag--LAMMPS--ipr1. Link(s):