Influence of Hydrogen Isotopes on Vacancy Formation and Antisite Defect Diffusion in Palladium and Vanadium Metals

Setyawan, Wahyu; Senor, David J.

doi:10.1016/j.commatsci.2021.110641

Influence of Hydrogen Isotopes on Vacancy Formation and Antisite Defect Diffusion in Palladium and Vanadium Metals

Journal Article · 01 September 2021 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2021.110641· OSTI ID:1818128

^[1]; Senor, David J. ^[1]

BATTELLE (PACIFIC NW LAB)

Density functional theory calculations are performed to study the interaction between hydrogen isotopes, vacancy, and antisite defects in Pd and V. Various defect configurations and defect-defect distances are systematically explored. Binding energies and migration energy barriers are calculated and tabulated. The study provides atomistic data for subsequent mesoscale simulations of tritium, vacancy, and antisite diffusion. In Pd, a strong binding is found between a vacancy and tritium (0.16 eV). This tritium binding increases the thermal concentration of vacancies by a factor of ~10 at 500 ?C. The increase in vacancy concentration enhances V antisite diffusion in Pd by a factor of ~6 at 500 ?C. The influence of tritium is even stronger in V, with a tritium and vacancy binding energy of 0.38 eV. Such a strong binding increases the thermal concentration of vacancies by a factor of ~300 at 500 ?C. The increase in vacancy concentration enhances Pd antisite diffusion in V by a factor of ~640 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. The results suggest vanadium diffusion into Pd is energetically stronger than the reverse. Zero-point-energy corrections are taken into account and calculations for hydrogen and tritium are presented.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1818128

Report Number(s):: PNNL-SA-160372

Journal Information:: Computational Materials Science, Vol. 197

Country of Publication:: United States

Language:: English

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