An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten

DR Mason and D Nguyen-Manh and VW Lindblad and FG Granberg and MY Lavrentiev, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495901 (2023).

DOI: 10.1088/1361-648X/acf25f

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.

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