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Citation: D.R. Mason, D. Nguyen-Manh, and C.S. Becquart (2017), "An empirical potential for simulating vacancy clusters in tungsten", Journal of Physics: Condensed Matter, 29(50), 505501. DOI: 10.1088/1361-648x/aa9776.
Abstract: We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100–1300 K, the temperature range generally associated with stage IV recovery.

LAMMPS pair_style eam/fs (2017--Mason-D-R--W--LAMMPS--ipr1)
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Notes: This file was provided by Daniel Mason on Nov 16, 2021 and posted with his permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022