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• W3175161720 endingPage "110641" @default.
• W3175161720 startingPage "110641" @default.
• W3175161720 abstract "Density functional theory calculations are performed to study the interaction between hydrogen isotopes, vacancy, and antisite defects in Pd and V. Various defect cluster configurations are systematically explored. Binding energies and migration energy barriers are calculated and tabulated. The study provides atomistic data for subsequent mesoscale simulations of hydrogen isotopes, vacancy, and antisite diffusion. In Pd, tritium reduces the formation energy of a vacancy and a vacancy + antisite cluster. As a result, tritium increases the thermal concentration of vacancies by a factor of ∼10 at 500 °C and enhances V antisite tracer diffusivity by a factor of ∼6 at 500 °C. The influence of tritium is more significant in V than in Pd. In V, the presence of tritium increases the thermal concentration of vacancies by a factor of ∼300 at 500 °C and enhances Pd antisite tracer diffusivity by a factor of ∼15 at 500 °C. Vanadium and Pd exhibit a strong driving force to intermix with a formation energy of −1.57 eV for V antisite in Pd and −1.05 eV for Pd antisite in V. Zero-point-energy corrections are considered and data for hydrogen and tritium are presented." @default.
• W3175161720 created "2021-07-05" @default.
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• W3175161720 date "2021-09-01" @default.
• W3175161720 modified "2023-10-12" @default.
• W3175161720 title "Influence of hydrogen isotopes on vacancy formation and antisite defect diffusion in palladium and vanadium metals" @default.
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• W3175161720 doi "https://doi.org/10.1016/j.commatsci.2021.110641" @default.
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