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.
Pd, Al-Mn-Pd, Pd-H, Pd-Ag-H
Palladium (Pd)X.W. Zhou, R.A. Johnson, and H.N.G. Wadley, "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers," Phys. Rev. B, 69, 144113 (2004). DOI: 10.1103/PhysRevB.69.144113
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.
Format: FORTRAN code
Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission.
Format: EAM/alloy setfl
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.
Format: FORTRAN code
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.
Format: EAM/alloy setfl
New! Computed Properties: 2004--Zhou-X-W--Pd
J.B. Adams, S.M. Foiles, and W.G. Wolfer, "Self-diffusion and impurity diffusion of FCC metals using the 5-frequency model and the Embedded Atom Method," J. Mater. Res. 4, 102-112 (1989). DOI: 10.1557/JMR.1989.0102
Notes: pdu6.txt was obtained from http://enpub.fulton.asu.edu/cms/ potentials/main/main.htm and posted with the permission of J.B. Adams. The name of the file was retained, even though the header information lists the potential as 'universal 4.' This file is compatible with the "pair_style eam" format in LAMMPS (19Feb09 version).
New! Computed Properties: 1989--Adams-J-B--Pd
Aluminum-Manganese-Palladium (Al-Mn-Pd) CompoundsD. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin, "Embedded atom method potentials for Al-Pd-Mn phases," Phys. Rev. B 85, 054201 (2012). DOI: 10.1103/PhysRevB.85.054201
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.
Format: EAM/alloy setfl
Notes: These files were also provided by Daniel Schopf.
Format: IMD EAM table
New! Computed Properties: 2012--Schopf-D--Al-Mn-Pd
Palladium-Hydrogen (Pd-H) AlloysX.W. Zhou, J.A. Zimmerman, B.M. Wong, and J.J. Hoyt, "An embedded-atom method interatomic potential for Pd-H alloys," J. Mater. Res. 23, 704-718 (2008). DOI: 10.1557/JMR.2008.0090
Notes: This file was supplied by Xiaowang Zhou and Jonathan Zimmerman (Sandia National Laboratories) and posted with their approval on 24 March 2011.
Format: EAM/alloy (setfl)
New! Computed Properties: 2008--Zhou-X-W--Pd-H
Palladium-Silver-Hydrogen (Pd-Ag-H) AlloysL.M. Hale, B.M. Wong, J.A. Zimmerman and X.W. Zhou, "Atomistic potentials for palladium-silver hydrides," Modelling Simul. Mater. Sci. Eng. 21, 045005 (2013). DOI: 10.1088/0965-0393/21/4/045005
Notes: These files were supplied by Jonathan Zimmerman (Sandia National Laboratories) and posted with his approval on 9 April 2014.
According to Dr. Zimmerman, this file "uses the Morse-style function (as opposed to the Hybrid) for the Pd-Ag interaction, as described in the article." Note that this file is slightly different from the original source file found at OpenKIM in that it includes the citation in the header information and appended '.alloy' to the file name for clarity.
Notes: Link to the KIM-compliant version of the Morse-based interatomic potential. https://openkim.org/projects-using-kim/ provides links to instructions for the use of KIM-compliant versions of these potentials. Links to the KIM-related content were provided by Prof. Ryan Elliott (U. Minnesota, KIM Editor).
Notes: Dr. Zimmerman noted that this file is the version that used the Hybrid style for the Pd-Ag interaction. This file has also been modified to include the citation in the header information and include '.alloy' in the file name for clarity.
Notes: Link to the KIM-compliant version of the Hybrid-based interatomic potential. https://openkim.org/projects-using-kim/ provides links to instructions for the use of KIM-compliant versions of these potentials. Links to the KIM-related content were provided by Prof. Ryan Elliott (U. Minnesota, KIM Editor).
New! Computed Properties: 2013--Hale-L-M--Pd-Ag-H-Morse
New! Computed Properties: 2013--Hale-L-M--Pd-Ag-H-Hybrid
Date created: October 5, 2010 | Last updated: May 17, 2018