• Citation: G.J. Ackland, G. Tichy, V. Vitek, and M.W. Finnis (1987), "Simple N-body potentials for the noble metals and nickel", Philosophical Magazine A, 56(6), 735-756. DOI: 10.1080/01418618708204485.
    Abstract: Using the approach of Finnis and Sinclair, N-body potentials for copper, silver, gold and nickel have been constructed. The total energy is regarded as consisting of a pair-potential part and a many body cohesive part. Both these parts are functions of the atomic separations only and are represented by cubic splines, fitted to various bulk properties. For the noble metals, the pair-potentials were fitted at short range to pressure-volume relationships calculated by Christensen and Heine so that interactions at separations smaller than that of the first-nearest neighbours can be treated in this scheme. Using these potentials, point defects, surfaces (including the surface reconstructions) and grain boundaries have been studied and satisfactory agreement with available experimental data has been found.

    Related Models:
  • Moldy FS (1987--Ackland-G-J--Au--MOLDY--ipr1)
    Notes: The parameters in au.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
    File(s):
  • LAMMPS pair_style eam/fs (1987--Ackland-G-J--Au--LAMMPS--ipr1)
    See Computed Properties
    Notes: This conversion was performed from G.J. Ackland's parameters by M.I. Mendelev. Conversion checks from M.I. Mendelev can be found in the conversion_check.pdf. These files were posted on 30 June 2009 with the permission of G.J. Ackland and M.I. Mendelev. These potentials are not designed for simulations of radiation damage. Update 19 July 2021: The contact email in the file's header has been changed.
    File(s):
  • LAMMPS pair_style eam/fs (1987--Ackland-G-J--Au--LAMMPS--ipr2)
    See Computed Properties
    Notes: A new conversion to LAMMPS performed by G.J. Ackland was submitted on 10 Oct. 2017. This version adds close-range repulsion for radiation studies.
    File(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1987--Ackland-G-J--Au--LAMMPS--ipr1.
    Link(s):
  • See Computed Properties
    Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1987--Ackland-G-J--Au--LAMMPS--ipr2.
    Link(s):
Date Created: October 5, 2010 | Last updated: November 20, 2024