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Citation: H.H. Wu, and D.R. Trinkle (2009), "Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data", Computational Materials Science, 47(2), 577-583. DOI: 10.1016/j.commatsci.2009.09.026.
Abstract: A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(1 1 1) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(1 1 1), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu–Ag EAM potential and first modify the Cu–Ag pair potential to match the FCC/HCP site energy difference then include Cu–Cu pair potential optimization for the entire database. The potential generated from this optimization method gives better agreement to DFT calculations of Cu monomers, dimers, and trimers than previous EAMs as well as a SEAM optimized potential. In trimer calculations, the optimized potential produces the DFT relative energy between FCC and HCP trimers, though a different ground state is predicted. We use the optimized potential to calculate diffusion barriers for Cu monomers, dimers, and trimers. The predicted monomer barrier is the same as DFT, while experimental barriers for monomers and dimers are lower than predicted here. We attribute the difference with experiment to the overestimation of surface adsorption energies by DFT and a simple correction is presented. Our results show that this optimization method is suitable for other heteroepitaxial systems; and that the optimized Cu–Ag EAM can be applied in the study of larger Cu islands on Ag(1 1 1).

Notes: 7 May 2010 Update: Reference changed from 'in preparation' at the request of Henry Wu (Univ. of Illinois).

LAMMPS pair_style eam/alloy (2009--Wu-H-H--Cu-Ag--LAMMPS--ipr1)
Notes: This file was provided by Henry H. Wu and posted with his permission. He also supplied a new file where the first line of the header was updated to reflect the publication status. The original file can be found here.
File(s):
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
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)
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):
Date Created: October 5, 2010 | Last updated: November 19, 2018