× Updated! Potentials that share interactions are now listed as related models.


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.

LAMMPS pair_style eam/fs (1990--Ackland-G-J--Cu--LAMMPS--ipr1)
See Computed Properties
Notes: A conversion to LAMMPS from MOLDY was performed by G.J. Ackland and submitted on 10 Oct. 2017. This implementation includes the short-range repulsion for radiation studies. Update March 15, 2020: This version was identified to not be compatible with LAMMPS.
File(s): retracted

LAMMPS pair_style eam/fs (1990--Ackland-G-J--Cu--LAMMPS--ipr2)
See Computed Properties
Notes: This file was posted on 15 March 2020. It corrects the 4th line to be compatible with LAMMPS.
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1990--Ackland-G-J--Cu--LAMMPS--ipr1.
Date Created: October 5, 2010 | Last updated: June 09, 2022