×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.
Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.
Notes: These are the original files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. C.A. Becker (NIST) modified create.f to include the reference in the generated potential files and the EAM.input file for this composition. These files can be used to generate alloy potentials for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, and Zr by editing EAM.input. However, as addressed in the reference, these potentials were not designed for use with metal compounds. File(s): superseded
See Computed Properties Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission. File(s): superseded
Notes: The file Zhou04_create_v2.f is an updated version of create.f modified by L.M. Hale (NIST) following advice from X.W. Zhou (Sandia National Laboratory). This version removes spurious fluctuations in the tabulated functions of the original potential files caused by single/double precision floating point number conflicts. File(s):
See Computed Properties Notes: This file was generated by L.M. Hale from Zhou04_create_v2.f on 13 April 2018 and posted with X.W. Zhou's (Sandia National Laboratory) permission. This version corrects an issue with spurious fluctuations in the tabulated functions. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2. Link(s):
Citation: G.J. Ackland, and V. Vitek (1990), "Many-body potentials and atomic-scale relaxations in noble-metal alloys", Physical Review B, 41(15), 10324-10333. DOI: 10.1103/physrevb.41.10324.
Abstract: We derive empirical many-body potentials for noble-metal alloy systems in the framework of the Finnis-Sinclair model [Philos. Mag. A 50, 45 (1984)] which is based on a second-moment approximation to the tight-binding density of states for transition metals [F. Cyrot, J. Phys. Chem. Solids 29, 1235 (1968)]. The most important extension of the model is a simple incorporation of interspecies interactions which involves fitting the alloying energies. The importance of properly accounting for the local atomic relaxations when constructing the potentials is emphasized. The observed principal features of the phase diagrams of the alloys are all well reproduced by this scheme. Furthermore, reasonable concentration dependences of the alloy lattice parameter and elastic constants are obtained. This leads us to suggest that fine details of the electronic structure may be less important in determining atomic structures than are more global parameters such as atomic sizes and binding energies.
See Computed Properties Notes: These files were provided by Jyri Kimari on 8 May 2023. The code_and_tests.zip folder contains the fortran program and input file used to generate the eam.fs file, plots of the potential functions,and plots of the binary alloying energies. For the alloying energies, two sizes were investigated (256 atoms and 32000 atoms) which respectively agree with the local and hydrostatic configurational sampling models (LCSM and HCSM) reported in the paper. File(s):