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


Citation: R.E. Stoller, A. Tamm, L.K. Béland, G.D. Samolyuk, G.M. Stocks, A. Caro, L.V. Slipchenko, Y.N. Osetsky, A. Aabloo, M. Klintenberg, and Y. Wang (2016), "Impact of Short-Range Forces on Defect Production from High-Energy Collisions", Journal of Chemical Theory and Computation, 12(6), 2871-2879. DOI: 10.1021/acs.jctc.5b01194.
Abstract: Primary radiation damage formation in solid materials typically involves collisions between atoms that have up to a few hundred keV of kinetic energy. During these collisions, the distance between two colliding atoms can approach 0.05 nm. At such small atomic separations, force fields fitted to equilibrium properties tend to significantly underestimate the potential energy of the colliding dimer. To enable molecular dynamics simulations of high-energy collisions, it is common practice to use a screened Coulomb force field to describe the interactions and to smoothly join this to the equilibrium force field at a suitable interatomic spacing. However, there is no accepted standard method for choosing the parameters used in the joining process, and our results prove that defect production is sensitive to how the force fields are linked. A new procedure is presented that involves the use of ab initio calculations to determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters. Results are presented for the case of nickel, which demonstrate the use and validity of the procedure.

Notes: This potential is a re-parameterization of the Ni interaction from 2004--Mishin-Y--Ni-Al which focuses on improving short-range interactions. Prof. Beland notes that "The re-parametrization is useful for simulations of collision cascades."

LAMMPS pair_style eam/alloy (2016--Stoller-R-E--Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Laurent Béland on 7 Nov 2019 and posted with his permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022