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Warning! 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.
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Updated! Potentials that share interactions are now listed as related models.
2023--Mason-D-R-Nguyen-Manh-D-Lindblad-V-W-et-al--W-H
Citation: D.R. Mason, D. Nguyen-Manh, V.W. Lindblad, F.G. Granberg, and M.Y. Lavrentiev (2023), "An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten",
Journal of Physics: Condensed Matter,
35(49), 495901. DOI:
10.1088/1361-648x/acf25f.
Abstract: We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small defect clusters, and to the interaction energy between hydrogen isotopes and typical irradiation-induced defects in tungsten. We conclude that the energy ordering of defects changes with the ratio of H atoms to point defects, indicating that this potential is suitable for exploring mechanisms of trap mutation, including vacancy loop to plate-like void transformations.
Notes: Notes from Daniel R. Mason: This potential was designed to combine the good W-W properties of
2017--Mason-D-R-Nguyen-Manh-D-Becquart-C-S--W, with the good W-H properties of
Wang et al JPCM 29:435401 (2017), and is intended for use studying hydrogen isotope retention in radiation damaged tungsten. The binding energies of H to point defects are very similar to those in Wang et al 2017, and the formation energies of larger defect clusters very similar to 2017--Mason-D-R-Nguyen-Manh-D-Becquart-C-S--W. The main improvements over Wang et al are a) better relaxation volumes of H-decorated defects and b) better binding of H to surface.
Date Created: October 5, 2010 | Last updated: September 27, 2023