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2006--Williams-P-L-Mishin-Y-Hamilton-J-C--Cu-Ag

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.

EAM tabulated functions (2006--Williams-P-L--Cu-Ag--table--ipr1)
Notes: These files were provided by Yuri Mishin.
File(s):
Ag F(ρ): F_ag.plt
Cu F(ρ): F_cu.plt
Ag ρ(r): fag.plt
Cu ρ(r): fcu.plt
Ag φ(r): pag.plt
Cu φ(r): pcu.plt
Cu-Ag φ(r): pcuag.plt

LAMMPS pair_style eam/alloy (2006--Williams-P-L--Cu-Ag--LAMMPS--ipr1)
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 CuAg06_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--Cu-Ag--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: July 09, 2021