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.
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.
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: Links to the KIM-compliant versions of these interatomic potentials:
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: August 23, 2017