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.69.144113Notes: This file was generated by C.A. Becker from the files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. 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. See the Zhou04 page for more information.
Format: EAM/alloy setfl
File(s): Pd.set
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).
Format: EAM
File(s): pdu6.txt
New! Computed Properties: 1989--Adams-J-B--Pd
Aluminum-Manganese-Palladium (Al-Mn-Pd) Compounds
D. 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.85.054201Notes: 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
File(s): AlMnPd_Schopf_2012.lammps.EAM_CORRECT
Notes: These files were also provided by Daniel Schopf.
Format: IMD EAM table
File(s):
F(ρ): AlMnPd_Schopf_2012_imd_F.imd.pt
φ(r): AlMnPd_Schopf_2012_imd_phi.imd.pt
ρ(r): AlMnPd_Schopf_2012_imd_rho.imd.pt
New! Computed Properties: 2012--Schopf-D--Al-Mn-Pd
Palladium-Hydrogen (Pd-H) Alloys
X.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.2008.0090Notes: 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)
File(s): PdH_Zhou_June29_2007_2.set
New! Computed Properties: 2008--Zhou-X-W--Pd-H
Palladium-Silver-Hydrogen (Pd-Ag-H) Alloys
L.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: 10.1088/0965-0393/21/4/045005Notes: 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.
Format: EAM/alloy
File(s): PdAgH_MorsePd3Ag.eam.alloy
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).
Format: OpenKIM
File(s): https://openkim.org/cite/MO_108983864770_000
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.
Format: EAM/alloy
File(s): PdAgH_HybridPd3Ag.eam.alloy
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).
Format: OpenKIM
File(s): https://openkim.org/cite/MO_104806802344_000
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: April 9, 2018
