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Atomistic modelling of tritium thermodynamics and kinetics in tungsten and its oxides
Atomistic simulations using ab initio density functional theory and machine-learned potentials have been employed to map the structural, thermodynamic, and kinetic properties of the T-WOx system (x = 0 to 3). The simulations reveal that the T permeability is low in WO2, intermediate in W, and relatively high in WO3. Diffusion of T is slowest in WO2. Vacancies and self-interstitials are strong traps for T. Oxygen vacancies in WO2 are very strong traps for a few T atoms, while vacancies in bulk W can trap up to ten T atoms. Segregation to WO2 surfaces is energetically favourable. However, segregation of T to WO3 surfaces is energetically unfavourable at high surface coverage.
Atomistic modelling of tritium thermodynamics and kinetics in tungsten and its oxides
Atomistic simulations using ab initio density functional theory and machine-learned potentials have been employed to map the structural, thermodynamic, and kinetic properties of the T-WOx system (x = 0 to 3). The simulations reveal that the T permeability is low in WO2, intermediate in W, and relatively high in WO3. Diffusion of T is slowest in WO2. Vacancies and self-interstitials are strong traps for T. Oxygen vacancies in WO2 are very strong traps for a few T atoms, while vacancies in bulk W can trap up to ten T atoms. Segregation to WO2 surfaces is energetically favourable. However, segregation of T to WO3 surfaces is energetically unfavourable at high surface coverage.
Atomistic modelling of tritium thermodynamics and kinetics in tungsten and its oxides
M. Christensen (author) / E. Wimmer (author) / M.R. Gilbert (author) / C. Geller (author) / B. Dron (author) / D. Nguyen-Manh (author)
2024
Article (Journal)
Electronic Resource
Unknown
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Atomistic modelling of tritium thermodynamics and kinetics in tungsten and its oxides
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